kuroshine D
ID: ALA4061475
PubChem CID: 137637052
Max Phase: Preclinical
Molecular Formula: C30H39NO8
Molecular Weight: 541.64
Molecule Type: Small molecule
Associated Items:
This compound is not in our inventory system
Names and Identifiers
Canonical SMILES: CC1=CC(=O)[C@@H]2[C@@H](C1)[C@]13CO[C@@]4([C@H]1O)N1C[C@H]5C[C@H](C)C[C@@]1(O5)[C@@H](O)C[C@@]4(C)[C@]1(COC(=O)C1)[C@H]3C(=O)[C@@H]2C
Standard InChI: InChI=1S/C30H39NO8/c1-14-6-18-22(19(32)7-14)16(3)23(35)24-27(10-21(34)37-12-27)26(4)9-20(33)29-8-15(2)5-17(39-29)11-31(29)30(26)25(36)28(18,24)13-38-30/h7,15-18,20,22,24-25,33,36H,5-6,8-13H2,1-4H3/t15-,16+,17+,18+,20-,22-,24+,25-,26-,27+,28-,29+,30+/m0/s1
Standard InChI Key: QQGYDMDSZCLBQE-QYFDDANBSA-N
Molfile:
RDKit 2D
43 50 0 0 0 0 0 0 0 0999 V2000
31.7423 -12.7843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32.4480 -13.1929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33.0547 -12.6480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32.7239 -11.9025 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
31.9128 -11.9869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28.2096 -11.5521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28.2096 -12.3693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28.9149 -12.7738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28.9149 -11.1394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29.6202 -11.5521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29.6167 -12.3693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31.0323 -11.5581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30.3257 -11.1443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31.0288 -12.3753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30.3154 -12.7803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30.3096 -13.5961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31.7287 -13.6080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31.0146 -14.0092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32.4221 -14.8420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32.4333 -14.0213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31.0060 -14.8246 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
31.7080 -15.2432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31.8219 -16.0584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30.2364 -15.1162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31.2600 -16.6554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29.9856 -15.8996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30.4433 -16.5825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33.8539 -12.8189 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
28.9149 -10.3222 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
27.5025 -12.7789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30.3280 -10.3271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31.0161 -13.1989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29.6129 -10.7349 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
29.2538 -13.0338 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
31.7421 -11.1532 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
31.6063 -11.7915 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
31.5505 -17.4193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30.8675 -15.7578 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
28.9360 -13.7354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29.4932 -14.6021 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
29.6486 -13.8265 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
33.1246 -15.2595 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
29.1919 -16.1086 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
1 5 1 1
6 7 2 0
6 9 1 0
7 8 1 0
8 11 1 0
10 9 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
14 1 1 0
15 16 1 0
16 18 1 0
17 1 1 0
17 18 1 0
17 20 1 0
18 21 1 0
22 19 1 0
19 20 1 0
21 22 1 0
22 23 1 0
21 24 1 0
23 25 1 0
24 26 1 0
25 27 1 0
26 27 1 0
3 28 2 0
9 29 2 0
7 30 1 0
13 31 1 1
17 32 1 1
10 33 1 6
11 34 1 1
12 35 2 0
14 36 1 1
25 37 1 1
26 38 1 0
22 38 1 1
15 39 1 6
18 40 1 6
40 39 1 0
16 41 1 1
19 42 1 6
26 43 1 1
M ENDAlternative Forms
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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Calculated Properties
| Molecular Weight: 541.64 | Molecular Weight (Monoisotopic): 541.2676 | AlogP: 1.59 | #Rotatable Bonds: ┄ |
| Polar Surface Area: 122.60 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 9 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 13.00 | CX Basic pKa: 4.55 | CX LogP: 2.04 | CX LogD: 2.04 |
| Aromatic Rings: ┄ | Heavy Atoms: 39 | QED Weighted: 0.44 | Np Likeness Score: 2.30 |
References
| 1. Hsu YM, Chang FR, Lo IW, Lai KH, El-Shazly M, Wu TY, Du YC, Hwang TL, Cheng YB, Wu YC.. (2016) Zoanthamine-Type Alkaloids from the Zoanthid Zoanthus kuroshio Collected in Taiwan and Their Effects on Inflammation., 79 (10): [PMID:27759384] [10.1021/acs.jnatprod.6b00625] |
Source
Source(1):