ID: ALA481258

Max Phase: Preclinical

Molecular Formula: C20H28O7

Molecular Weight: 380.44

Molecule Type: Small molecule

Representations

Canonical SMILES:  C=C1C(=O)O[C@@H]2[C@@H]1C[C@@H](O)[C@H](C)[C@@](O)(C(=O)/C=C/C)[C@H]2OC(=O)C(C)CC

Standard InChI:  InChI=1S/C20H28O7/c1-6-8-15(22)20(25)12(5)14(21)9-13-11(4)19(24)26-16(13)17(20)27-18(23)10(3)7-2/h6,8,10,12-14,16-17,21,25H,4,7,9H2,1-3,5H3/b8-6+/t10?,12-,13+,14+,16+,17-,20+/m0/s1

Standard InChI Key:  WFHINDLSACGWNX-LWTJOPIQSA-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: 380.44

Molecular Weight (Monoisotopic): 380.1835

AlogP: 1.32

#Rotatable Bonds: 5

Polar Surface Area: 110.13

Molecular Species: NEUTRAL

HBA: 7

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 11.79

CX Basic pKa:

CX LogP: 2.74

CX LogD: 2.74

Aromatic Rings: 0

Heavy Atoms: 27

QED Weighted: 0.55

Np Likeness Score: 3.06

References

1. Cui B, Lee YH, Chai H, Tucker JC, Fairchild CR, Raventos-Suarez C, Long B, Lane KE, Menendez AT, Beecher CW, Cordell GA, Pezzuto JM, Kinghorn AD..  (1999)  Cytotoxic sesquiterpenoids from Ratibida columnifera.,  62  (11): [PMID:10579870] [10.1021/np990260y]

Source

Source(1):

• Scientific Literature