Simiarenol

ID: ALA5206648

Chembl Id: CHEMBL5206648

Cas Number: 1615-94-7

PubChem CID: 12442794

Max Phase: Preclinical

Molecular Formula: C30H50O

Molecular Weight: 426.73

Names and Identifiers

Canonical SMILES:  CC(C)[C@H]1CC[C@@H]2[C@]1(C)CC[C@]1(C)[C@H]3CC=C4[C@@H](CC[C@H](O)C4(C)C)[C@]3(C)CC[C@@]21C

Standard InChI:  InChI=1S/C30H50O/c1-19(2)20-9-12-23-27(20,5)15-17-30(8)24-13-10-21-22(11-14-25(31)26(21,3)4)28(24,6)16-18-29(23,30)7/h10,19-20,22-25,31H,9,11-18H2,1-8H3/t20-,22-,23-,24+,25+,27-,28+,29+,30-/m1/s1

Standard InChI Key:  XVXPXUMUGATHPD-JMJRLLIOSA-N

Alternative Forms

1. Parent:

   

   ALA5206648

   Simiarenol

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: 426.73

Molecular Weight (Monoisotopic): 426.3862

AlogP: 8.02

#Rotatable Bonds: 1

Polar Surface Area: 20.23

Molecular Species: NEUTRAL

HBA: 1

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 1

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa:

CX LogP: 7.39

CX LogD: 7.39

Aromatic Rings: 0

Heavy Atoms: 31

QED Weighted: 0.42

Np Likeness Score: 3.04

References

1. Kalenga TM, Mollel JT, Said J, Orthaber A, Ward JS, Atilaw Y, Umereweneza D, Ndoile MM, Munissi JJE, Rissanen K, Trybala E, Bergström T, Nyandoro SS, Erdelyi M..  (2022)  Modified ent-Abietane Diterpenoids from the Leaves of Suregada zanzibariensis.,  85  (9.0): [PMID:36075014] [10.1021/acs.jnatprod.2c00147]

Source

Source(1):

• Scientific Literature