ID: ALA505217

Max Phase: Preclinical

Molecular Formula: C38H61NO9

Molecular Weight: 675.90

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(=O)N[C@H]1[C@H](O[C@H]2CC[C@]3(C)[C@H]4CC=C5[C@H]6CC(C)(C)CC[C@]6(C(=O)O)[C@H](O)C[C@@]5(C)[C@]4(C)CC[C@H]3C2(C)C)O[C@H](CO)[C@@H](O)[C@@H]1O

Standard InChI:  InChI=1S/C38H61NO9/c1-20(41)39-28-30(44)29(43)23(19-40)47-31(28)48-27-12-13-35(6)24(34(27,4)5)11-14-36(7)25(35)10-9-21-22-17-33(2,3)15-16-38(22,32(45)46)26(42)18-37(21,36)8/h9,22-31,40,42-44H,10-19H2,1-8H3,(H,39,41)(H,45,46)/t22-,23-,24+,25-,26-,27+,28-,29-,30-,31+,35+,36-,37-,38-/m1/s1

Standard InChI Key:  ZZVZUHRMTUSANL-AQHHHNHRSA-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: 675.90

Molecular Weight (Monoisotopic): 675.4346

AlogP: 4.17

#Rotatable Bonds: 5

Polar Surface Area: 165.78

Molecular Species: ACID

HBA: 8

HBD: 6

#RO5 Violations: 2

HBA (Lipinski): 10

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 4.61

CX Basic pKa:

CX LogP: 3.31

CX LogD: 0.59

Aromatic Rings: 0

Heavy Atoms: 48

QED Weighted: 0.19

Np Likeness Score: 2.92

References

1. Ngassapa O, Beecher CW, Pezzuto JM, Farnsworth NR, Henderson TO, Boye GL..  (1993)  Isolation of echinocystic acid-3-O-sulfate, a new triterpene, from Tetrapleura tetraptera, and evaluation of the mutagenic potential of molluscicidal extracts and isolates.,  56  (11): [PMID:8289059] [10.1021/np50101a002]

Source

Source(1):

• Scientific Literature