ID: ALA1095581

Max Phase: Preclinical

Molecular Formula: C22H26O3

Molecular Weight: 338.45

Molecule Type: Small molecule

Representations

Synonyms (1): Capillobenzopyranol
Synonyms from Alternative Forms(1):

Canonical SMILES:  C/C(=C\CC[C@]1(C)C=Cc2cc(O)c(C)cc2O1)Cc1cc(C)co1

Standard InChI:  InChI=1S/C22H26O3/c1-15(10-19-11-16(2)14-24-19)6-5-8-22(4)9-7-18-13-20(23)17(3)12-21(18)25-22/h6-7,9,11-14,23H,5,8,10H2,1-4H3/b15-6+/t22-/m1/s1

Standard InChI Key:  VSUOGDPUZWQBKJ-KSBRZHAFSA-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: 338.45

Molecular Weight (Monoisotopic): 338.1882

AlogP: 5.74

#Rotatable Bonds: 5

Polar Surface Area: 42.60

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 10.19

CX Basic pKa:

CX LogP: 5.82

CX LogD: 5.82

Aromatic Rings: 2

Heavy Atoms: 25

QED Weighted: 0.71

Np Likeness Score: 2.95

References

1. Cheng SY, Huang KJ, Wang SK, Wen ZH, Chen PW, Duh CY..  (2010)  Antiviral and anti-inflammatory metabolites from the soft coral Sinularia capillosa.,  73  (4): [PMID:20155971] [10.1021/np9008078]

2. Yuan W, Cheng S, Fu W, Zhao M, Li X, Cai Y, Dong J, Huang K, Gustafson KR, Yan P..  (2016)  Structurally Diverse Metabolites from the Soft Coral Sinularia verruca Collected in the South China Sea.,  79  (4): [PMID:27010413] [10.1021/acs.jnatprod.6b00031]

Source

Source(1):

• Scientific Literature