ID: ALA484851

Max Phase: Preclinical

Molecular Formula: C30H40O4

Molecular Weight: 464.65

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC1=CC[C@@H](/C(C)=C/C=C/C(C)=C2\C(=O)C[C@H]3[C@@]4(C)CCC(=O)C(C)(C)[C@@H]4CC[C@]23C)OC1=O

Standard InChI:  InChI=1S/C30H40O4/c1-18(22-12-11-20(3)27(33)34-22)9-8-10-19(2)26-21(31)17-24-29(6)16-14-25(32)28(4,5)23(29)13-15-30(24,26)7/h8-11,22-24H,12-17H2,1-7H3/b10-8+,18-9+,26-19+/t22-,23-,24-,29-,30-/m0/s1

Standard InChI Key:  SZTYRCIANMNHDG-RUJZWOBDSA-N

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

Properties

Molecular Weight: 464.65

Molecular Weight (Monoisotopic): 464.2927

AlogP: 6.47

#Rotatable Bonds: 3

Polar Surface Area: 60.44

Molecular Species: NEUTRAL

HBA: 4

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa:

CX LogP: 6.46

CX LogD: 6.46

Aromatic Rings: 0

Heavy Atoms: 34

QED Weighted: 0.27

Np Likeness Score: 3.22

References

1. Lv F, Deng Z, Li J, Fu H, van Soest RW, Proksch P, Lin W..  (2004)  Isomalabaricane-type compounds from the marine sponge Rhabdastrella aff. distincta.,  67  (12): [PMID:15620246] [10.1021/np040145+]

2. 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