ID: ALA3289463

Max Phase: Preclinical

Molecular Formula: C30H50O6

Molecular Weight: 506.72

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(=O)OC(C)(C)[C@@H](C)/C=C/[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@@H](O)[C@@]4(O)C[C@@H](O)C[C@@H](O)[C@]4(C)[C@H]3CC[C@]12C

Standard InChI:  InChI=1S/C30H50O6/c1-17(8-9-18(2)27(4,5)36-19(3)31)22-10-11-23-21-15-26(34)30(35)16-20(32)14-25(33)29(30,7)24(21)12-13-28(22,23)6/h8-9,17-18,20-26,32-35H,10-16H2,1-7H3/b9-8+/t17-,18+,20+,21+,22-,23+,24+,25-,26-,28-,29+,30+/m1/s1

Standard InChI Key:  GMKVQEJYVZLMNA-UTTFFMQTSA-N

Molecule Features

Natural Product: No

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

Properties

Molecular Weight: 506.72

Molecular Weight (Monoisotopic): 506.3607

AlogP: 4.23

#Rotatable Bonds: 5

Polar Surface Area: 107.22

Molecular Species: NEUTRAL

HBA: 6

HBD: 4

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 13.20

CX Basic pKa:

CX LogP: 2.88

CX LogD: 2.88

Aromatic Rings: 0

Heavy Atoms: 36

QED Weighted: 0.33

Np Likeness Score: 2.63

References

1. Thao NP, Luyen BT, Sun YN, Song SB, Thanh NV, Cuong NX, Nam NH, Kiem PV, Kim YH, Minh CV..  (2014)  NF-κB inhibitory activity of polyoxygenated steroids from the Vietnamese soft coral Sarcophyton pauciplicatum.,  24  (13): [PMID:24852121] [10.1016/j.bmcl.2014.04.103]

Source

Source(1):

• Scientific Literature