ID: ALA1782135

Max Phase: Preclinical

Molecular Formula: C32H50O4

Molecular Weight: 498.75

Molecule Type: Small molecule

Representations

Synonyms (1): Lansic Acid 3-Ethyl Ester
Synonyms from Alternative Forms(1):

Canonical SMILES:  C=C(C)[C@@H]1CCC(=C)[C@H](CC[C@H]2C(C)=CC[C@@H](C(=C)C)[C@]2(C)CCC(=O)O)[C@@]1(C)CCC(=O)OCC

Standard InChI:  InChI=1S/C32H50O4/c1-10-36-30(35)18-20-32(9)26(22(4)5)14-12-24(7)28(32)16-15-27-23(6)11-13-25(21(2)3)31(27,8)19-17-29(33)34/h11,25-28H,2,4,7,10,12-20H2,1,3,5-6,8-9H3,(H,33,34)/t25-,26-,27-,28-,31-,32-/m0/s1

Standard InChI Key:  ZLSDLEGKMGQSFU-BFIHGEENSA-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: 498.75

Molecular Weight (Monoisotopic): 498.3709

AlogP: 8.30

#Rotatable Bonds: 12

Polar Surface Area: 63.60

Molecular Species: ACID

HBA: 3

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 4.62

CX Basic pKa:

CX LogP: 7.42

CX LogD: 4.71

Aromatic Rings: 0

Heavy Atoms: 36

QED Weighted: 0.22

Np Likeness Score: 2.03

References

1. Dong SH, Zhang CR, Dong L, Wu Y, Yue JM..  (2011)  Onoceranoid-type triterpenoids from Lansium domesticum.,  74  (5): [PMID:21401117] [10.1021/np100943x]

Source

Source(1):

• Scientific Literature