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ID: ALA4472327
PubChem CID: 21607601
Max Phase: Preclinical
Molecular Formula: C29H42O9
Molecular Weight: 534.65
Molecule Type: Unknown
Associated Items:
Canonical SMILES: CO[C@H]1CC(=O)[C@]2(C)[C@H]3CC[C@]4(C)[C@](O)([C@@](C)(O)[C@H]5CC(C)=C(C)C(=O)O5)CC[C@@]4(O)[C@@H]3C[C@H]3O[C@]32[C@H]1O
Standard InChI: InChI=1S/C29H42O9/c1-14-11-20(37-23(32)15(14)2)26(5,33)28(35)10-9-27(34)17-12-21-29(38-21)22(31)18(36-6)13-19(30)25(29,4)16(17)7-8-24(27,28)3/h16-18,20-22,31,33-35H,7-13H2,1-6H3/t16-,17+,18-,20+,21+,22-,24-,25-,26-,27+,28-,29-/m0/s1
Standard InChI Key: SZFJLHBQKXQARU-XPHFJZSBSA-N
Molfile:
RDKit 2D 42 47 0 0 0 0 0 0 0 0999 V2000 16.7162 -3.6267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.4332 -4.0394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.4321 -3.2121 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.8143 -6.2863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8143 -7.1117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5267 -7.5202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5267 -5.8694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2391 -6.2863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.6618 -7.1177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9517 -5.8743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.6614 -6.2948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.6783 -4.6478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9570 -5.0517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.3880 -5.0684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.3791 -5.8903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.1581 -6.1529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.6484 -5.4931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.1725 -4.8230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5267 -5.0440 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.5276 -8.3456 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.2317 -5.4609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9446 -7.5251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2370 -7.1177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2380 -7.9343 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.3744 -6.7157 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.3827 -4.2395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9668 -4.6022 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.2453 -3.8780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.7894 -4.5042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.5955 -4.3440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.8631 -3.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.3184 -2.9416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.5059 -3.1013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.5847 -2.1602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.6729 -3.4032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1387 -4.9655 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.1001 -7.5254 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.3847 -7.1137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9403 -8.3497 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.0317 -3.0811 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.9517 -6.6993 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.6614 -5.4698 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4 5 1 0 4 7 1 0 5 6 1 0 6 23 1 0 8 7 1 0 8 23 1 0 8 10 1 0 22 9 1 0 9 11 1 0 10 11 1 0 10 13 1 0 11 15 1 0 14 12 1 0 12 13 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 14 1 0 7 19 2 0 6 20 1 1 8 21 1 1 23 22 1 0 22 24 1 0 23 24 1 1 15 25 1 6 14 26 1 1 18 2 1 0 18 27 1 1 2 28 1 0 28 29 1 0 28 33 1 0 29 30 1 0 30 31 1 0 31 32 2 0 32 33 1 0 2 3 1 1 2 1 1 0 32 34 1 0 31 35 1 0 30 36 2 0 5 37 1 1 37 38 1 0 22 39 1 6 28 40 1 6 10 41 1 6 11 42 1 1 M END
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Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
Molecule Type: Unknown | Topical: No | First In Class: No | Black Box: No |
Chirality: No | Availability: No | Prodrug: No |
MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Molecular Weight: 534.65 | Molecular Weight (Monoisotopic): 534.2829 | AlogP: 1.57 | #Rotatable Bonds: 3 |
Polar Surface Area: 146.05 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 4 |
#RO5 Violations: 1 | HBA (Lipinski): 9 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 1 |
CX Acidic pKa: 12.51 | CX Basic pKa: ┄ | CX LogP: 1.35 | CX LogD: 1.35 |
Aromatic Rings: ┄ | Heavy Atoms: 38 | QED Weighted: 0.31 | Np Likeness Score: 3.37 |
1. Park EJ, Sang-Ngern M, Chang LC, Pezzuto JM.. (2019) Physalactone and 4β-Hydroxywithanolide E Isolated from Physalis peruviana Inhibit LPS-Induced Expression of COX-2 and iNOS Accompanied by Abatement of Akt and STAT1., 82 (3): [PMID:30649869] [10.1021/acs.jnatprod.8b00861] |
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