12-beta-O-Acetylhyrtiolide

ID: ALA5288956

Chembl Id: CHEMBL5288956

Max Phase: Preclinical

Molecular Formula: C27H40O6

Molecular Weight: 460.61

Names and Identifiers

Canonical SMILES:  CC(=O)O[C@@H]1C[C@@H]2[C@@]3(C)CCCC(C)(C)[C@@H]3CC[C@@]2(C)[C@@H]2C[C@@H](O)C3=C([C@H](O)OC3=O)[C@@]12C

Standard InChI:  InChI=1S/C27H40O6/c1-14(28)32-19-13-17-25(4)10-7-9-24(2,3)16(25)8-11-26(17,5)18-12-15(29)20-21(27(18,19)6)23(31)33-22(20)30/h15-19,23,29,31H,7-13H2,1-6H3/t15-,16+,17-,18+,19-,23-,25+,26-,27-/m1/s1

Standard InChI Key:  RGURHVHMFJDSOE-BJVPMOJJSA-N

Alternative Forms

1. Parent:

   

   ALA5288956

   ---

Molecule Features

Natural Product: Yes

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 460.61

Molecular Weight (Monoisotopic): 460.2825

AlogP: 4.13

#Rotatable Bonds: 1

Polar Surface Area: 93.06

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 11.47

CX Basic pKa: ┄

CX LogP: 3.70

CX LogD: 3.70

Aromatic Rings: ┄

Heavy Atoms: 33

QED Weighted: 0.57

Np Likeness Score: 3.01

References

1. Xu J, Wang M, Liu Z, Zhang W, Ma J, Li G, Li P..  (2023)  Terpenoids from the Sponge Sarcotragus sp. Collected in the South China Sea.,  86  (2.0): [PMID:36734533] [10.1021/acs.jnatprod.2c00937]

Source

Source(1):

• Scientific Literature