ID: ALA5188214

Max Phase: Preclinical

Molecular Formula: C35H58O5

Molecular Weight: 558.84

Representations

Canonical SMILES:  C/C=C(\C)[C@@H](O)[C@H](C)[C@H](O)C/C=C(C)/C=C(\C)C/C(C)=C/C/C=C(\C)[C@@H](O)[C@@H](C)[C@H]1CC[C@H](CCCC)C(=O)O1

Standard InChI:  InChI=1S/C35H58O5/c1-10-12-16-30-18-20-32(40-35(30)39)29(9)34(38)27(7)15-13-14-23(3)21-25(5)22-24(4)17-19-31(36)28(8)33(37)26(6)11-2/h11,14-15,17,22,28-34,36-38H,10,12-13,16,18-21H2,1-9H3/b23-14+,24-17+,25-22+,26-11+,27-15+/t28-,29+,30+,31-,32-,33-,34-/m1/s1

Standard InChI Key:  ZUBWMDZBIUYNQQ-MKXPYNMCSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 558.84

Molecular Weight (Monoisotopic): 558.4284

AlogP: 7.78

#Rotatable Bonds: 16

Polar Surface Area: 86.99

Molecular Species: NEUTRAL

HBA: 5

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 5

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 13.93

CX Basic pKa:

CX LogP: 7.34

CX LogD: 7.34

Aromatic Rings: 0

Heavy Atoms: 40

QED Weighted: 0.10

Np Likeness Score: 2.29

References

1. Saito S, Xiaohanyao Y, Zhou T, Nakajima-Shimada J, Tashiro E, Triningsih DW, Harunari E, Oku N, Igarashi Y..  (2022)  Phytohabitols A-C, δ-Lactone-Terminated Polyketides from an Actinomycete of the Genus Phytohabitans.,  85  (7.0): [PMID:35708315] [10.1021/acs.jnatprod.2c00137]

Source

Source(1):

• Scientific Literature