Schisantherin E

ID: ALA4203313

Chembl Id: CHEMBL4203313

Cas Number: 64917-83-5

PubChem CID: 13844274

Max Phase: Preclinical

Molecular Formula: C30H34O9

Molecular Weight: 538.59

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1cc2c(c(OC)c1OC)-c1c(cc(O)c(OC)c1OC)C[C@H](C)[C@](C)(O)[C@H]2OC(=O)c1ccccc1

Standard InChI:  InChI=1S/C30H34O9/c1-16-13-18-14-20(31)24(35-4)26(37-6)22(18)23-19(15-21(34-3)25(36-5)27(23)38-7)28(30(16,2)33)39-29(32)17-11-9-8-10-12-17/h8-12,14-16,28,31,33H,13H2,1-7H3/t16-,28-,30-/m0/s1

Standard InChI Key:  ZNXDFTKQSCEJGE-DSASHONVSA-N

Alternative Forms

1. Parent:

   

   ALA4203313

   Schisantherin E

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

Calculated Properties

Molecular Weight: 538.59

Molecular Weight (Monoisotopic): 538.2203

AlogP: 4.94

#Rotatable Bonds: 7

Polar Surface Area: 112.91

Molecular Species: NEUTRAL

HBA: 9

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 9.94

CX Basic pKa: ┄

CX LogP: 4.82

CX LogD: 4.81

Aromatic Rings: 3

Heavy Atoms: 39

QED Weighted: 0.40

Np Likeness Score: 1.62

References

1. Wu JJ, Cao YF, Feng L, He YQ, Hong JY, Dou TY, Wang P, Hao DC, Ge GB, Yang L..  (2017)  A Naturally Occurring Isoform-Specific Probe for Highly Selective and Sensitive Detection of Human Cytochrome P450 3A5.,  60  (9): [PMID:28441491] [10.1021/acs.jmedchem.7b00001]

Source

Source(1):

• Scientific Literature