ID: ALA2018105

Max Phase: Preclinical

Molecular Formula: C53H82O22

Molecular Weight: 1071.22

Molecule Type: Small molecule

Representations

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

Canonical SMILES:  C/C=C(/C)C(=O)O[C@H]1[C@H](OC(C)=O)[C@]2(CO)[C@H](O)C[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O[C@@H]7OC[C@@H](O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6O)[C@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]2CC1(C)C

Standard InChI:  InChI=1S/C53H82O22/c1-10-23(2)44(67)75-41-42(70-24(3)56)53(22-55)26(17-48(41,4)5)25-11-12-30-49(6)15-14-32(50(7,21-54)29(49)13-16-51(30,8)52(25,9)18-31(53)59)71-47-39(73-46-36(63)34(61)28(58)20-69-46)37(64)38(40(74-47)43(65)66)72-45-35(62)33(60)27(57)19-68-45/h10-11,26-42,45-47,54-55,57-64H,12-22H2,1-9H3,(H,65,66)/b23-10-/t26-,27+,28+,29+,30+,31+,32-,33-,34-,35+,36+,37-,38-,39+,40-,41-,42-,45-,46-,47+,49-,50+,51+,52+,53-/m0/s1

Standard InChI Key:  UBABTSJIVMIEKX-VGGJEQQDSA-N

Molecule Features

Natural Product: No

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: 1071.22

Molecular Weight (Monoisotopic): 1070.5298

AlogP:

#Rotatable Bonds:

Polar Surface Area:

Molecular Species:

HBA:

HBD:

#RO5 Violations:

HBA (Lipinski):

HBD (Lipinski):

#RO5 Violations (Lipinski):

CX Acidic pKa:

CX Basic pKa:

CX LogP:

CX LogD:

Aromatic Rings:

Heavy Atoms:

QED Weighted:

Np Likeness Score:

References

1. Lanzotti V, Termolino P, Dolci M, Curir P..  (2012)  Paviosides A-H, eight new oleane type saponins from Aesculus pavia with cytotoxic activity.,  20  (10): [PMID:22507208] [10.1016/j.bmc.2012.03.048]

Source

Source(1):

• Scientific Literature