Purpureone

ID: ALA4164350

Chembl Id: CHEMBL4164350

PubChem CID: 132536680

Max Phase: Preclinical

Molecular Formula: C32H30O14

Molecular Weight: 638.58

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COC(=O)[C@]12Oc3cc(C)c(-c4ccc(O)c5c4O[C@@]4(C(=O)OC)C(=C(O)C[C@@H](C)[C@H]4O)C5=O)c(O)c3C(=O)C1=C(O)CC[C@H]2O

Standard InChI:  InChI=1S/C32H30O14/c1-11-10-17-21(26(39)22-15(34)7-8-18(36)31(22,45-17)29(41)43-3)24(37)19(11)13-5-6-14(33)20-25(38)23-16(35)9-12(2)28(40)32(23,30(42)44-4)46-27(13)20/h5-6,10,12,18,28,33-37,40H,7-9H2,1-4H3/t12-,18-,28-,31-,32+/m1/s1

Standard InChI Key:  CCPGLEPYZIAABI-QJAVGOATSA-N

Alternative Forms

1. Parent:

   

   ALA4164350

   ---

Molecule Features

Natural Product: Yes

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

Calculated Properties

Molecular Weight: 638.58

Molecular Weight (Monoisotopic): 638.1636

AlogP: 2.23

#Rotatable Bonds: 3

Polar Surface Area: 226.58

Molecular Species: NEUTRAL

HBA: 14

HBD: 6

#RO5 Violations: 3

HBA (Lipinski): 14

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 7.46

CX Basic pKa:

CX LogP: 2.40

CX LogD: 2.10

Aromatic Rings: 2

Heavy Atoms: 46

QED Weighted: 0.27

Np Likeness Score: 1.97

References

1. Fang W, Wang J, Wang J, Shi L, Li K, Lin X, Min Y, Yang B, Tang L, Liu Y, Zhou X..  (2018)  Cytotoxic and Antibacterial Eremophilane Sesquiterpenes from the Marine-Derived Fungus Cochliobolus lunatus SCSIO41401.,  81  (6): [PMID:29786436] [10.1021/acs.jnatprod.8b00015]

Source

Source(1):

• Scientific Literature