Taccachatrone D

ID: ALA4870352

PubChem CID: 164623858

Max Phase: Preclinical

Molecular Formula: C29H40O9

Molecular Weight: 532.63

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(=O)O[C@H]1C[C@H]2[C@@H]([C@@H]3O[C@@H]3[C@@]3(O)C[C@@H]4O[C@@H]4[C@H](OC(C)=O)[C@]23C)[C@@H]2C[C@H]3[C@H](CO)CC(=O)[C@@H](C)[C@@H]3[C@@]12C

Standard InChI:  InChI=1S/C29H40O9/c1-11-18(33)6-14(10-30)15-7-16-21-17(8-20(35-12(2)31)27(16,4)22(11)15)28(5)25(36-13(3)32)23-19(37-23)9-29(28,34)26-24(21)38-26/h11,14-17,19-26,30,34H,6-10H2,1-5H3/t11-,14+,15+,16+,17+,19+,20+,21+,22+,23+,24+,25+,26+,27-,28+,29+/m1/s1

Standard InChI Key:  LMGPTLDWACXNCJ-OLDVKBAMSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4870352

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 532.63

Molecular Weight (Monoisotopic): 532.2672

AlogP: 1.65

#Rotatable Bonds: 3

Polar Surface Area: 135.19

Molecular Species: NEUTRAL

HBA: 9

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 13.21

CX Basic pKa: ┄

CX LogP: 0.40

CX LogD: 0.40

Aromatic Rings: ┄

Heavy Atoms: 38

QED Weighted: 0.41

Np Likeness Score: 3.11

References

1. He J, Ma R, Li ZH, Feng T, Liu JK..  (2021)  Taccachatrones A-G, Highly Oxidized Steroids from the Rhizomes of Tacca chantrierii and Their Cytotoxicity Assessment.,  84  (8.0): [PMID:34355562] [10.1021/acs.jnatprod.1c00342]

Source

Source(1):

• Scientific Literature