ID: ALA503196

Max Phase: Preclinical

Molecular Formula: C40H60O4

Molecular Weight: 604.92

Molecule Type: Small molecule

Representations

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

Canonical SMILES:  CC(C)[C@]1(O)C(=O)C=C2[C@@]3(CC[C@H]4C(C)(C)CCC[C@]24C)[C@@H]2C(=O)[C@@](O)(C(C)C)[C@@H](C4=C2[C@@]2(C)CCCC(C)(C)[C@@H]2CC4)[C@H]31

Standard InChI:  InChI=1S/C40H60O4/c1-22(2)39(43)28(41)21-27-36(9)18-11-16-35(7,8)26(36)15-20-38(27)31-29-24(30(32(38)39)40(44,23(3)4)33(31)42)13-14-25-34(5,6)17-12-19-37(25,29)10/h21-23,25-26,30-32,43-44H,11-20H2,1-10H3/t25-,26-,30-,31-,32+,36-,37-,38-,39-,40+/m0/s1

Standard InChI Key:  XIBQGXZPEAWMMS-JKOYJTFMSA-N

Molecule Features

Natural Product: Yes

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: 604.92

Molecular Weight (Monoisotopic): 604.4492

AlogP: 8.25

#Rotatable Bonds: 2

Polar Surface Area: 74.60

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 12.31

CX Basic pKa:

CX LogP: 8.02

CX LogD: 8.02

Aromatic Rings: 0

Heavy Atoms: 44

QED Weighted: 0.31

Np Likeness Score: 2.29

References

1. Mensah AY, Houghton PJ, Bloomfield S, Vlietinck A, Vanden Berghe D..  (2000)  Known and novel terpenes from Buddleja globosa displaying selective antifungal activity against dermatophytes.,  63  (9): [PMID:11000021] [10.1021/np0001023]

Source

Source(1):

• Scientific Literature