Antcamphin E

ID: ALA3104999

Chembl Id: CHEMBL3104999

PubChem CID: 76310174

Max Phase: Preclinical

Molecular Formula: C29H42O6

Molecular Weight: 486.65

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  C=C(CC[C@@H](C)[C@H]1CC[C@H]2C3=C(C(=O)C[C@]12C)[C@@]1(C)CCC(=O)[C@](C)(O)[C@@H]1C[C@@H]3O)[C@H](C)C(=O)O

Standard InChI:  InChI=1S/C29H42O6/c1-15(17(3)26(33)34)7-8-16(2)18-9-10-19-24-20(30)13-22-27(4,12-11-23(32)29(22,6)35)25(24)21(31)14-28(18,19)5/h16-20,22,30,35H,1,7-14H2,2-6H3,(H,33,34)/t16-,17+,18-,19+,20+,22-,27+,28-,29-/m1/s1

Standard InChI Key:  UPCGWWQEYSWYOT-GGOZJRRVSA-N

Alternative Forms

1. Parent:

   

   ALA3104999

   (2S,6R)-6-[(4R,5R,7S,10S,13R,14R,17R)-4,7-dihydroxy-4,10,13-trimethyl-3,11-dioxo-1,2,5,6,7,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-3-methylideneheptanoic acid

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: 486.65

Molecular Weight (Monoisotopic): 486.2981

AlogP: 4.48

#Rotatable Bonds: 6

Polar Surface Area: 111.90

Molecular Species: ACID

HBA: 5

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 4.85

CX Basic pKa: ┄

CX LogP: 3.89

CX LogD: 1.38

Aromatic Rings: ┄

Heavy Atoms: 35

QED Weighted: 0.48

Np Likeness Score: 3.17

References

1. Huang Y, Lin X, Qiao X, Ji S, Liu K, Yeh CT, Tzeng YM, Guo D, Ye M..  (2014)  Antcamphins A-L, ergostanoids from Antrodia camphorata.,  77  (1): [PMID:24387703] [10.1021/np400741s]

Source

Source(1):

• Scientific Literature