ID: ALA460117

Max Phase: Preclinical

Molecular Formula: C28H40O6

Molecular Weight: 472.62

Molecule Type: Small molecule

Representations

Synonyms (1): Macrocarpal D
Synonyms from Alternative Forms(1):

Canonical SMILES:  CC(C)C[C@@H](c1c(O)c(C=O)c(O)c(C=O)c1O)[C@@]1(C)CC[C@H]2C1=C[C@H](C(C)(C)O)CC[C@H]2C

Standard InChI:  InChI=1S/C28H40O6/c1-15(2)11-22(23-25(32)19(13-29)24(31)20(14-30)26(23)33)28(6)10-9-18-16(3)7-8-17(12-21(18)28)27(4,5)34/h12-18,22,31-34H,7-11H2,1-6H3/t16-,17-,18-,22+,28+/m1/s1

Standard InChI Key:  VUKIJLQDSQXHDI-HTBABXNNSA-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: 472.62

Molecular Weight (Monoisotopic): 472.2825

AlogP: 5.72

#Rotatable Bonds: 7

Polar Surface Area: 115.06

Molecular Species: NEUTRAL

HBA: 6

HBD: 4

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 6.66

CX Basic pKa:

CX LogP: 7.92

CX LogD: 6.98

Aromatic Rings: 1

Heavy Atoms: 34

QED Weighted: 0.30

Np Likeness Score: 2.02

References

1. Osawa K, Yasuda H, Morita H, Takeya K, Itokawa H..  (1996)  Macrocarpals H, I, and J from the Leaves of Eucalyptus globulus.,  59  (9): [PMID:8864235] [10.1021/np9604994]

Source

Source(1):

• Scientific Literature