Phomanolide D

ID: ALA4565372

Chembl Id: CHEMBL4565372

PubChem CID: 145721009

Max Phase: Preclinical

Molecular Formula: C33H40O9

Molecular Weight: 580.67

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC1=CC(=O)O[C@@]23CC(=O)O[C@@]12C[C@H]1C[C@H](O)[C@@]2(C)Oc4cc(O)c(=O)cc(C)c4C[C@H]2CC(C)(C)/C=C/C[C@]1(C)O3

Standard InChI:  InChI=1S/C33H40O9/c1-18-10-23(34)24(35)14-25-22(18)12-21-15-29(3,4)8-7-9-30(5)20(13-26(36)31(21,6)39-25)16-32-19(2)11-27(37)41-33(32,42-30)17-28(38)40-32/h7-8,10-11,14,20-21,26,36H,9,12-13,15-17H2,1-6H3,(H,34,35)/b8-7+/t20-,21+,26+,30+,31+,32+,33-/m1/s1

Standard InChI Key:  BOBQWSXZKOPXBP-NJLQBLLISA-N

Alternative Forms

1. Parent:

   

   ALA4565372

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 580.67

Molecular Weight (Monoisotopic): 580.2672

AlogP: 4.18

#Rotatable Bonds: 0

Polar Surface Area: 128.59

Molecular Species: NEUTRAL

HBA: 9

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 10.15

CX Basic pKa:

CX LogP: 4.47

CX LogD: 4.47

Aromatic Rings: 1

Heavy Atoms: 42

QED Weighted: 0.34

Np Likeness Score: 2.51

References

1. Zhang J, Li Y, Ren F, Zhang Y, Liu X, Liu L, Che Y..  (2019)  Phomanolides C-F from a Phoma sp.: Meroterpenoids Generated via Hetero-Diels-Alder Reactions.,  82  (6): [PMID:31120749] [10.1021/acs.jnatprod.9b00281]

Source

Source(1):

• Scientific Literature