ID: ALA2420026

Max Phase: Preclinical

Molecular Formula: C41H66O13

Molecular Weight: 766.97

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC1(C)CC[C@]23CO[C@@]4(CC[C@@H]5[C@@]6(C)CC[C@H](O[C@@H]7OC[C@H](O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@H](O)[C@H]7O)[C@@](C)(CO)[C@@H]6CC[C@@]5(C)[C@]4(C)CC2=O)[C@@H]3C1

Standard InChI:  InChI=1S/C41H66O13/c1-35(2)13-14-40-20-51-41(25(40)15-35)12-8-24-36(3)10-9-27(37(4,19-43)23(36)7-11-38(24,5)39(41,6)16-26(40)44)54-33-31(48)29(46)22(18-50-33)53-34-32(49)30(47)28(45)21(17-42)52-34/h21-25,27-34,42-43,45-49H,7-20H2,1-6H3/t21-,22+,23-,24-,25-,27+,28-,29+,30+,31-,32-,33+,34+,36+,37+,38-,39+,40-,41+/m1/s1

Standard InChI Key:  SWBGCUROQPPXDQ-VFQJADBCSA-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: 766.97

Molecular Weight (Monoisotopic): 766.4503

AlogP: 1.82

#Rotatable Bonds: 6

Polar Surface Area: 204.83

Molecular Species: NEUTRAL

HBA: 13

HBD: 7

#RO5 Violations: 3

HBA (Lipinski): 13

HBD (Lipinski): 7

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 11.94

CX Basic pKa:

CX LogP: 1.75

CX LogD: 1.75

Aromatic Rings: 0

Heavy Atoms: 54

QED Weighted: 0.19

Np Likeness Score: 2.74

References

1. He Z, Liang F, Lu J, Pan Y..  (2013)  Cytotoxic triterpenoids from Lysimachia parvifolia.,  67  [PMID:23911853] [10.1016/j.ejmech.2013.06.043]

Source

Source(1):

• Scientific Literature