ID: ALA2230261

Max Phase: Preclinical

Molecular Formula: C31H48O10

Molecular Weight: 580.72

Molecule Type: Small molecule

Representations

Canonical SMILES:  C[C@H]1/C=C/C=C/C=C/C=C/C=C/[C@@H](O)[C@H](C(=O)O)[C@H](O)C[C@H](O)CCC[C@H](O)C[C@H](O)C[C@H](O)[C@@H](C)C(=O)O[C@@H]1C

Standard InChI:  InChI=1S/C31H48O10/c1-20-13-10-8-6-4-5-7-9-11-16-26(35)29(30(38)39)28(37)18-24(33)15-12-14-23(32)17-25(34)19-27(36)21(2)31(40)41-22(20)3/h4-11,13,16,20-29,32-37H,12,14-15,17-19H2,1-3H3,(H,38,39)/b5-4+,8-6+,9-7+,13-10+,16-11+/t20-,21+,22+,23-,24+,25-,26+,27-,28+,29-/m0/s1

Standard InChI Key:  ALFUZUYJAXAEKE-XZPMJXFYSA-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: 580.72

Molecular Weight (Monoisotopic): 580.3247

AlogP: 2.19

#Rotatable Bonds: 1

Polar Surface Area: 184.98

Molecular Species: ACID

HBA: 9

HBD: 7

#RO5 Violations: 2

HBA (Lipinski): 10

HBD (Lipinski): 7

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 4.27

CX Basic pKa:

CX LogP: 1.20

CX LogD: -1.79

Aromatic Rings: 0

Heavy Atoms: 41

QED Weighted: 0.23

Np Likeness Score: 1.46

References

1. Kim JD, Han JW, Lee SC, Lee D, Hwang IC, Kim BS..  (2011)  Disease control effect of strevertenes produced by Streptomyces psammoticus against tomato fusarium wilt.,  59  (5): [PMID:21314121] [10.1021/jf1038585]

Source

Source(1):

• Scientific Literature