3,3-dimethyl-6b,12b-dihydro-3H,7H-furo[3,2-c:5,4-f']dichromen-10-ol

ID: ALA5290636

Chembl Id: CHEMBL5290636

Max Phase: Preclinical

Molecular Formula: C20H18O4

Molecular Weight: 322.36

Names and Identifiers

Canonical SMILES:  CC1(C)C=Cc2c(ccc3c2OC2c4ccc(O)cc4OCC32)O1

Standard InChI:  InChI=1S/C20H18O4/c1-20(2)8-7-14-16(24-20)6-5-12-15-10-22-17-9-11(21)3-4-13(17)19(15)23-18(12)14/h3-9,15,19,21H,10H2,1-2H3

Standard InChI Key:  LWTDZKXXJRRKDG-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5290636

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Molecule Features

Natural Product: Yes

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 322.36

Molecular Weight (Monoisotopic): 322.1205

AlogP: 4.19

#Rotatable Bonds: ┄

Polar Surface Area: 47.92

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.42

CX Basic pKa: ┄

CX LogP: 3.57

CX LogD: 3.56

Aromatic Rings: 2

Heavy Atoms: 24

QED Weighted: 0.79

Np Likeness Score: 2.95

References

1. Selvam C, Jordan BC, Prakash S, Mutisya D, Thilagavathi R..  (2017)  Pterocarpan scaffold: A natural lead molecule with diverse pharmacological properties.,  128  [PMID:28189086] [10.1016/j.ejmech.2017.01.023]

Source

Source(1):

• Scientific Literature