4alpha-methyl-(24E)-ergosta-8(9),24(25)-diene-3,11-dione-26-aldehyde

ID: ALA3104997

Chembl Id: CHEMBL3104997

PubChem CID: 76324775

Max Phase: Preclinical

Molecular Formula: C29H42O3

Molecular Weight: 438.65

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  C/C(C=O)=C(/C)CC[C@@H](C)[C@H]1CC[C@H]2C3=C(C(=O)C[C@]12C)[C@@]1(C)CCC(=O)[C@@H](C)[C@@H]1CC3

Standard InChI:  InChI=1S/C29H42O3/c1-17(19(3)16-30)7-8-18(2)22-11-12-24-21-9-10-23-20(4)25(31)13-14-28(23,5)27(21)26(32)15-29(22,24)6/h16,18,20,22-24H,7-15H2,1-6H3/b19-17+/t18-,20+,22-,23+,24+,28+,29-/m1/s1

Standard InChI Key:  STFSHYVJFWAGBH-MLZUSFEJSA-N

Alternative Forms

1. Parent:

   

   ALA3104997

   (E,6R)-2,3-dimethyl-6-[(4S,5S,10S,13R,14R,17R)-4,10,13-trimethyl-3,11-dioxo-2,4,5,6,7,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]hept-2-enal

Molecule Features

Natural Product: No

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: 438.65

Molecular Weight (Monoisotopic): 438.3134

AlogP: 6.66

#Rotatable Bonds: 5

Polar Surface Area: 51.21

Molecular Species: NEUTRAL

HBA: 3

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 3

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 6.02

CX LogD: 6.02

Aromatic Rings: ┄

Heavy Atoms: 32

QED Weighted: 0.36

Np Likeness Score: 2.96

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