ID: ALA4164529

Max Phase: Preclinical

Molecular Formula: C52H64O22

Molecular Weight: 1041.06

Molecule Type: Small molecule

Representations

Canonical SMILES:  C[C@@]12C[C@@H](C3=C[C@@H]4O[C@H]3[C@H]3[C@H]5OC(=O)[C@@](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)([C@H]34)[C@]3(C)CC[C@H]4C(=O)O[C@H](c6ccoc6)C[C@@]4(C)[C@H]53)OC(=O)[C@@H]1CC[C@]1(C)[C@H]2[C@H]2C=C[C@]1(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(=O)O2

Standard InChI:  InChI=1S/C52H64O22/c1-47-15-26(68-42(62)21(47)5-9-49(3)39(47)23-7-11-51(49,45(63)71-23)73-43-35(59)33(57)31(55)27(16-53)69-43)20-13-24-30-29(37(20)66-24)38-40-48(2)14-25(19-8-12-65-18-19)67-41(61)22(48)6-10-50(40,4)52(30,46(64)72-38)74-44-36(60)34(58)32(56)28(17-54)70-44/h7-8,11-13,18,21-40,43-44,53-60H,5-6,9-10,14-17H2,1-4H3/t21-,22-,23+,24-,25-,26-,27+,28+,29-,30-,31+,32+,33-,34-,35+,36+,37+,38+,39-,40-,43-,44-,47+,48+,49+,50+,51-,52-/m0/s1

Standard InChI Key:  SKFNXHIYUOURHM-KAMCTRRQSA-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: 1041.06

Molecular Weight (Monoisotopic): 1040.3889

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. Li W, Huang C, Liu Q, Koike K..  (2017)  Bistinospinosides A and B, Dimeric Clerodane Diterpene Glycosides from Tinospora sagittata.,  80  (9): [PMID:28836430] [10.1021/acs.jnatprod.7b00324]

Source

Source(1):

• Scientific Literature