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PRONUCIFERINE
ID: ALA237766
Max Phase: Preclinical
Molecular Formula: C19H21NO3
Molecular Weight: 311.38
Molecule Type: Small molecule
Associated Items:
Representations
Synonyms (1): Pronuciferine
Synonyms from Alternative Forms(1):
Canonical SMILES: COc1cc2c3c(c1OC)C1(C=CC(=O)C=C1)C[C@H]3N(C)CC2
Standard InChI: InChI=1S/C19H21NO3/c1-20-9-6-12-10-15(22-2)18(23-3)17-16(12)14(20)11-19(17)7-4-13(21)5-8-19/h4-5,7-8,10,14H,6,9,11H2,1-3H3/t14-/m1/s1
Standard InChI Key: WUYQEGNOQLRQAQ-CQSZACIVSA-N
Associated Targets(Human)
SN12C 47755 Activities
ACHN 49357 Activities
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NCI-H23 49055 Activities
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UO-31 46270 Activities
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HOP-92 41141 Activities
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SF-539 44845 Activities
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SK-MEL-5 47095 Activities
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Malme-3M 44254 Activities
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OVCAR-3 48710 Activities
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MOLT-4 49676 Activities
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U-251 51189 Activities
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OVCAR-8 47708 Activities
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OVCAR-5 45555 Activities
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DMS-273 14108 Activities
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SNB-19 46794 Activities
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SR 39847 Activities
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TK-10 45540 Activities
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SW-620 52400 Activities
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M19-MEL 15326 Activities
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NCI-H522 44358 Activities
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KM12 47707 Activities
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XF498 12972 Activities
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M14 47487 Activities
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NCI-H322M 45589 Activities
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RPMI-8226 44974 Activities
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LOX IMVI 44321 Activities
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SK-MEL-2 46422 Activities
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KM-20L2 14967 Activities
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HCC 2998 41480 Activities
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A549 127892 Activities
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SNB-75 44215 Activities
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HCT-116 91556 Activities
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HCT-15 51914 Activities
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EKVX 44102 Activities
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SF-268 49410 Activities
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SK-OV-3 52876 Activities
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LXFL 529 14112 Activities
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DMS-114 15429 Activities
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NCI-H460 60772 Activities
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UACC-62 47335 Activities
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IGROV-1 47897 Activities
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SF-295 48000 Activities
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786-0 47912 Activities
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RXF 631 11415 Activities
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UACC-257 46019 Activities
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SNB-78 14240 Activities
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DLD-1 17511 Activities
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HT-29 80576 Activities
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NCI-H226 44470 Activities
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SK-MEL-28 48833 Activities
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RXF 393 41971 Activities
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COLO 205 50209 Activities
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HOP-18 11577 Activities
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Associated Targets(non-human)
Hepatitis B virus 7925 Activities
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Pancreatic triacylglycerol lipase 476 Activities
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Molecule Features
| Natural Product: Yes | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 311.38 | Molecular Weight (Monoisotopic): 311.1521 | AlogP: 2.57 | #Rotatable Bonds: 2 |
| Polar Surface Area: 38.77 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 7.69 | CX LogP: 2.46 | CX LogD: 1.99 |
| Aromatic Rings: 1 | Heavy Atoms: 23 | QED Weighted: 0.84 | Np Likeness Score: 1.62 |
References
| 1. Cheng P, Ma YB, Yao SY, Zhang Q, Wang EJ, Yan MH, Zhang XM, Zhang FX, Chen JJ.. (2007) Two new alkaloids and active anti-hepatitis B virus constituents from Hypserpa nitida., 17 (19): [PMID:17723297] [10.1016/j.bmcl.2007.08.027] |
| 2. PubChem BioAssay data set, |
| 3. Nakamura S, Nakashima S, Tanabe G, Oda Y, Yokota N, Fujimoto K, Matsumoto T, Sakuma R, Ohta T, Ogawa K, Nishida S, Miki H, Matsuda H, Muraoka O, Yoshikawa M.. (2013) Alkaloid constituents from flower buds and leaves of sacred lotus (Nelumbo nucifera, Nymphaeaceae) with melanogenesis inhibitory activity in B16 melanoma cells., 21 (3): [PMID:23270663] [10.1016/j.bmc.2012.11.038] |
| 4. Ahn JH, Kim ES, Lee C, Kim S, Cho SH, Hwang BY, Lee MK.. (2013) Chemical constituents from Nelumbo nucifera leaves and their anti-obesity effects., 23 (12): [PMID:23642481] [10.1016/j.bmcl.2013.04.013] |
Source
Source(2):