ID: ALA5208615

Max Phase: Preclinical

Molecular Formula: C31H42O5

Molecular Weight: 494.67

Representations

Canonical SMILES:  CC(=O)/C=C\C(=O)/C(C)=C/C=C/C(C)=C1/C(=O)C[C@H]2[C@@]3(C)CC[C@H](OC(C)=O)C(C)(C)[C@@H]3CC[C@]12C

Standard InChI:  InChI=1S/C31H42O5/c1-19(23(34)13-12-21(3)32)10-9-11-20(2)28-24(35)18-26-30(7)17-15-27(36-22(4)33)29(5,6)25(30)14-16-31(26,28)8/h9-13,25-27H,14-18H2,1-8H3/b11-9+,13-12-,19-10+,28-20-/t25-,26-,27-,30-,31-/m0/s1

Standard InChI Key:  CDPPOXOHMOXLAH-RBKZGGTJSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 494.67

Molecular Weight (Monoisotopic): 494.3032

AlogP: 6.28

#Rotatable Bonds: 6

Polar Surface Area: 77.51

Molecular Species: NEUTRAL

HBA: 5

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa:

CX LogP: 5.85

CX LogD: 5.85

Aromatic Rings: 0

Heavy Atoms: 36

QED Weighted: 0.25

Np Likeness Score: 2.92

References

1. Chen B, Qiu P, Xu B, Zhao Q, Gu YC, Fu L, Bi S, Lan L, Wang CY, Guo YW..  (2022)  Cytotoxic and Antibacterial Isomalabaricane Terpenoids from the Sponge Rhabdastrella globostellata.,  85  (7.0): [PMID:35767002] [10.1021/acs.jnatprod.2c00348]

Source

Source(1):

• Scientific Literature