ID: ALA402204

Max Phase: Preclinical

Molecular Formula: C30H38O4

Molecular Weight: 462.63

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(/C=C/C=C(\C)c1ccc(C)c(=O)o1)=C1/C(=O)C[C@H]2[C@@]3(C)CCC(=O)C(C)(C)[C@@H]3CC[C@]12C

Standard InChI:  InChI=1S/C30H38O4/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/h8-12,23-24H,13-17H2,1-7H3/b10-8+,18-9+,26-19+/t23-,24-,29-,30-/m0/s1

Standard InChI Key:  CXOJYPVZDPNKAI-PNAQCZNYSA-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: 462.63

Molecular Weight (Monoisotopic): 462.2770

AlogP: 6.62

#Rotatable Bonds: 3

Polar Surface Area: 64.35

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: 6.17

CX LogD: 6.17

Aromatic Rings: 1

Heavy Atoms: 34

QED Weighted: 0.37

Np Likeness Score: 2.68

References

1. Pettit GR, Hogan F, Xu JP, Tan R, Nogawa T, Cichacz Z, Pettit RK, Du J, Ye QH, Cragg GM, Herald CL, Hoard MS, Goswami A, Searcy J, Tackett L, Doubek DL, Williams L, Hooper JN, Schmidt JM, Chapuis JC, Tackett DN, Craciunescu F..  (2008)  Antineoplastic agents. 536. New sources of naturally occurring cancer cell growth inhibitors from marine organisms, terrestrial plants, and microorganisms(1a,).,  71  (3): [PMID:18327911] [10.1021/np700738k]

2. Tabudravu JN, Jaspars M..  (2001)  Stelliferin riboside, a triterpene monosaccharide isolated from the Fijian sponge Geodia globostellifera.,  64  (6): [PMID:11421753] [10.1021/np010019v]

3. McCormick JL, McKee TC, Cardellina JH, Leid M, Boyd MR..  (1996)  Cytotoxic triterpenes from a marine sponge, Stelletta sp.,  59  (11): [PMID:8946745] [10.1021/np960541v]

4. 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+]

5. Tasdemir D, Mangalindan GC, Concepción GP, Verbitski SM, Rabindran S, Miranda M, Greenstein M, Hooper JN, Harper MK, Ireland CM..  (2002)  Bioactive isomalabaricane triterpenes from the marine sponge Rhabdastrella globostellata.,  65  (2): [PMID:11858759] [10.1021/np0104020]

Source

Source(1):

• Scientific Literature