(E/Z)-29-hydroxystelliferin E

ID: ALA504332

PubChem CID: 10674298

Max Phase: Preclinical

Molecular Formula: C34H50O6

Molecular Weight: 554.77

Molecule Type: Small molecule

Names and Identifiers

Synonyms: (E/Z)-29-Hydroxystelliferin E | CHEMBL504332|(E/Z)-29-hydroxystelliferin E

Canonical SMILES:  CC(=O)O[C@@H](CC=C(C)C)/C(C)=C/C=C/C(C)=C1\C(=O)C[C@H]2[C@@]3(C)CC[C@H](OC(C)=O)[C@](C)(CO)[C@@H]3CC[C@]12C

Standard InChI:  InChI=1S/C34H50O6/c1-21(2)13-14-27(39-24(5)36)22(3)11-10-12-23(4)31-26(38)19-29-32(7)18-16-30(40-25(6)37)34(9,20-35)28(32)15-17-33(29,31)8/h10-13,27-30,35H,14-20H2,1-9H3/b12-10+,22-11+,31-23+/t27-,28+,29-,30-,32-,33-,34+/m0/s1

Standard InChI Key:  ZFNWQRALNVEBDQ-JVSWWXGHSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA504332

   (E/Z)-29-hydroxystelliferin E

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

Calculated Properties

Molecular Weight: 554.77

Molecular Weight (Monoisotopic): 554.3607

AlogP: 6.83

#Rotatable Bonds: 8

Polar Surface Area: 89.90

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 5.41

CX LogD: 5.41

Aromatic Rings: ┄

Heavy Atoms: 40

QED Weighted: 0.15

Np Likeness Score: 3.04

References

1. Meragelman KM, McKee TC, Boyd MR..  (2001)  New cytotoxic isomalabaricane triterpenes from the sponge Jaspis species.,  64  (3): [PMID:11277766] [10.1021/np000478g]

Source

Source(1):

• Scientific Literature