ID: ALA2147465

Max Phase: Preclinical

Molecular Formula: C34H56O7

Molecular Weight: 576.82

Molecule Type: Small molecule

Representations

Synonyms (1): Sinularoside A
Synonyms from Alternative Forms(1):

Canonical SMILES:  C=C(CC[C@@H](C)[C@H]1CC[C@@H]([C@@H]2CC=C3C[C@@H](O[C@@H]4O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]4O)CC[C@]3(C)C2=O)[C@]1(C)CCO)C(C)C

Standard InChI:  InChI=1S/C34H56O7/c1-19(2)20(3)8-9-21(4)26-12-13-27(34(26,7)16-17-35)25-11-10-23-18-24(14-15-33(23,6)31(25)39)41-32-30(38)29(37)28(36)22(5)40-32/h10,19,21-22,24-30,32,35-38H,3,8-9,11-18H2,1-2,4-7H3/t21-,22+,24+,25+,26-,27+,28-,29-,30+,32+,33+,34-/m1/s1

Standard InChI Key:  AHSOQHJVDGIQDG-RHIMPZRASA-N

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

Properties

Molecular Weight: 576.82

Molecular Weight (Monoisotopic): 576.4026

AlogP: 4.95

#Rotatable Bonds: 10

Polar Surface Area: 116.45

Molecular Species: NEUTRAL

HBA: 7

HBD: 4

#RO5 Violations: 1

HBA (Lipinski): 7

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 12.22

CX Basic pKa:

CX LogP: 5.10

CX LogD: 5.10

Aromatic Rings: 0

Heavy Atoms: 41

QED Weighted: 0.27

Np Likeness Score: 3.03

References

1. Sun P, Meng LY, Tang H, Liu BS, Li L, Yi Y, Zhang W..  (2012)  Sinularosides A and B, bioactive 9,11-secosteroidal glycosides from the South China Sea soft coral Sinularia humilis Ofwegen.,  75  (9): [PMID:22946634] [10.1021/np300475d]

Source

Source(1):

• Scientific Literature