ID: ALA2230260

Max Phase: Preclinical

Molecular Formula: C32H50O10

Molecular Weight: 594.74

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C32H50O10/c1-4-26-28(37)20-25(35)18-23(33)15-13-16-24(34)19-29(38)30(31(39)40)27(36)17-12-10-8-6-5-7-9-11-14-21(2)22(3)42-32(26)41/h5-12,14,17,21-30,33-38H,4,13,15-16,18-20H2,1-3H3,(H,39,40)/b6-5+,9-7+,10-8+,14-11+,17-12+/t21-,22+,23-,24+,25-,26+,27+,28-,29+,30-/m0/s1

Standard InChI Key:  CBRAUJSCEKZDDA-HHSBRKDXSA-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: 594.74

Molecular Weight (Monoisotopic): 594.3404

AlogP: 2.58

#Rotatable Bonds: 2

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: 1.64

CX LogD: -1.34

Aromatic Rings: 0

Heavy Atoms: 42

QED Weighted: 0.23

Np Likeness Score: 1.34

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