ID: ALA5192901

Max Phase: Preclinical

Molecular Formula: C33H54O5

Molecular Weight: 530.79

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](CC)C(=O)O1

Standard InChI:  InChI=1S/C33H54O5/c1-10-24(6)31(35)26(8)29(34)17-15-22(4)20-23(5)19-21(3)13-12-14-25(7)32(36)27(9)30-18-16-28(11-2)33(37)38-30/h10,13-15,20,26-32,34-36H,11-12,16-19H2,1-9H3/b21-13+,22-15+,23-20+,24-10+,25-14+/t26-,27+,28+,29-,30-,31-,32-/m1/s1

Standard InChI Key:  JRUYJIJSJUQHGO-SVHFCLBESA-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: 530.79

Molecular Weight (Monoisotopic): 530.3971

AlogP: 6.99

#Rotatable Bonds: 14

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: 6.45

CX LogD: 6.45

Aromatic Rings: 0

Heavy Atoms: 38

QED Weighted: 0.13

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