3beta-hydroxyzoanthenamide

ID: ALA4097323

PubChem CID: 137660600

Max Phase: Preclinical

Molecular Formula: C30H39NO7

Molecular Weight: 525.64

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC1=CC(=O)[C@@H]2[C@@H](C1)C13C=C4N5C[C@@H]6O[C@@]5(CC[C@@]4(C)[C@]4(COC(=O)C4)[C@H]1[C@@](O)(OC3)[C@@H]2C)C[C@@H](C)[C@@H]6O

Standard InChI:  InChI=1S/C30H39NO7/c1-15-7-18-23(19(32)8-15)17(3)30(35)25-27(18,13-37-30)10-21-26(4,28(25)11-22(33)36-14-28)5-6-29-9-16(2)24(34)20(38-29)12-31(21)29/h8,10,16-18,20,23-25,34-35H,5-7,9,11-14H2,1-4H3/t16-,17-,18-,20+,23+,24+,25+,26-,27?,28-,29+,30+/m1/s1

Standard InChI Key:  BGABXHLENUTZJD-JGLLTYHJSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA4097323

   ---

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: 525.64

Molecular Weight (Monoisotopic): 525.2727

AlogP: 2.54

#Rotatable Bonds: ┄

Polar Surface Area: 105.53

Molecular Species: NEUTRAL

HBA: 8

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 11.59

CX Basic pKa: 7.36

CX LogP: 1.69

CX LogD: 1.41

Aromatic Rings: ┄

Heavy Atoms: 38

QED Weighted: 0.47

Np Likeness Score: 2.25

References

1. Hsu YM, Chang FR, Lo IW, Lai KH, El-Shazly M, Wu TY, Du YC, Hwang TL, Cheng YB, Wu YC..  (2016)  Zoanthamine-Type Alkaloids from the Zoanthid Zoanthus kuroshio Collected in Taiwan and Their Effects on Inflammation.,  79  (10): [PMID:27759384] [10.1021/acs.jnatprod.6b00625]

Source

Source(1):

• Scientific Literature