ID: ALA5274686

Max Phase: Preclinical

Molecular Formula: C21H24O7

Molecular Weight: 388.42

Representations

Canonical SMILES:  CO[C@]12CC[C@]3(CO3)[C@@H]3[C@@H](C1=C(C)C(=O)O2)[C@]1(C)O[C@@H]1[C@@]12C[C@@H](C)C(=O)[C@@]31O2

Standard InChI:  InChI=1S/C21H24O7/c1-9-7-19-16-17(3,27-16)12-11-10(2)15(23)26-20(11,24-4)6-5-18(8-25-18)13(12)21(19,28-19)14(9)22/h9,12-13,16H,5-8H2,1-4H3/t9-,12-,13+,16+,17+,18+,19+,20+,21+/m1/s1

Standard InChI Key:  ANNHAJXMIVDQQI-ODMNRAQWSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 388.42

Molecular Weight (Monoisotopic): 388.1522

AlogP: 1.29

#Rotatable Bonds: 1

Polar Surface Area: 90.19

Molecular Species: NEUTRAL

HBA: 7

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 1.69

CX LogD: 1.69

Aromatic Rings: 0

Heavy Atoms: 28

QED Weighted: 0.49

Np Likeness Score: 2.57

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