ent-3beta,19-dihydroxykaur-16-ene

ID: ALA5280615

Chembl Id: CHEMBL5280615

Max Phase: Preclinical

Molecular Formula: C20H32O2

Molecular Weight: 304.47

Names and Identifiers

Canonical SMILES:  C=C1C[C@@]23CC[C@@H]4[C@](C)(CO)[C@H](O)CC[C@@]4(C)[C@@H]2CC[C@@H]1C3

Standard InChI:  InChI=1S/C20H32O2/c1-13-10-20-9-6-15-18(2,16(20)5-4-14(13)11-20)8-7-17(22)19(15,3)12-21/h14-17,21-22H,1,4-12H2,2-3H3/t14-,15+,16+,17-,18-,19+,20-/m1/s1

Standard InChI Key:  RWDMYAQVTLCSEE-CNTDEZBTSA-N

Alternative Forms

1. Parent:

   

   ALA5280615

   ---

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: 304.47

Molecular Weight (Monoisotopic): 304.2402

AlogP: 3.92

#Rotatable Bonds: 1

Polar Surface Area: 40.46

Molecular Species: NEUTRAL

HBA: 2

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 2

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 3.10

CX LogD: 3.10

Aromatic Rings: 0

Heavy Atoms: 22

QED Weighted: 0.72

Np Likeness Score: 3.28

References

1. Mahambo ET, Uwamariya C, Miah M, Clementino LDC, Alvarez LCS, Di Santo Meztler GP, Trybala E, Said J, Wieske LHE, Ward JS, Rissanen K, Munissi JJE, Costa FTM, Sunnerhagen P, Bergström T, Nyandoro SS, Erdelyi M..  (2023)  Crotofolane Diterpenoids and Other Constituents Isolated from Croton kilwae.,  86  (2.0): [PMID:36749598] [10.1021/acs.jnatprod.2c01007]

Source

Source(1):

• Scientific Literature