Phomanolide C

ID: ALA4546417

Chembl Id: CHEMBL4546417

PubChem CID: 145721008

Max Phase: Preclinical

Molecular Formula: C32H40O8

Molecular Weight: 552.66

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)cc(C)c4C[C@H]2CC(C)(C)/C=C/C[C@]1(C)O3

Standard InChI:  InChI=1S/C32H40O8/c1-18-10-22(33)14-24-23(18)12-21-15-28(3,4)8-7-9-29(5)20(13-25(34)30(21,6)37-24)16-31-19(2)11-26(35)39-32(31,40-29)17-27(36)38-31/h7-8,10-11,14,20-21,25,33-34H,9,12-13,15-17H2,1-6H3/b8-7+/t20-,21+,25+,29+,30+,31+,32-/m1/s1

Standard InChI Key:  YSGFLTBUANOFHK-SYJZOXLASA-N

Alternative Forms

1. Parent:

   

   ALA4546417

   ---

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: 552.66

Molecular Weight (Monoisotopic): 552.2723

AlogP: 4.82

#Rotatable Bonds: 0

Polar Surface Area: 111.52

Molecular Species: NEUTRAL

HBA: 8

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 9.93

CX Basic pKa:

CX LogP: 5.72

CX LogD: 5.72

Aromatic Rings: 1

Heavy Atoms: 40

QED Weighted: 0.35

Np Likeness Score: 2.58

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