amphidinolide H

ID: ALA249688

PubChem CID: 10769258

Max Phase: Preclinical

Molecular Formula: C32H50O8

Molecular Weight: 562.74

Molecule Type: Small molecule

Names and Identifiers

Synonyms: Amphidinolide H | amphidinolide H|CHEMBL249688

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

Standard InChI:  InChI=1S/C32H50O8/c1-19-12-20(2)14-29-28(40-29)11-9-7-8-10-21(3)32(38)39-26(18-33)16-24(6)30(36)31(37)27(35)17-25(34)15-23(5)22(4)13-19/h9-11,13,20,23-26,28-31,33-34,36-37H,1,7-8,12,14-18H2,2-6H3/b11-9+,21-10+,22-13+/t20-,23+,24-,25+,26-,28+,29+,30+,31+/m1/s1

Standard InChI Key:  XDBPWFXFEXURRX-BNWMDRMVSA-N

Molfile:  

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 19 20  1  0
 38 42  1  6
M  END

Alternative Forms

1. Parent:

   

   ALA249688

   AMPHIDINOLIDE H

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: 562.74

Molecular Weight (Monoisotopic): 562.3506

AlogP: 3.97

#Rotatable Bonds: 1

Polar Surface Area: 136.82

Molecular Species: NEUTRAL

HBA: 8

HBD: 4

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 12.41

CX Basic pKa: ┄

CX LogP: 4.38

CX LogD: 4.38

Aromatic Rings: ┄

Heavy Atoms: 40

QED Weighted: 0.21

Np Likeness Score: 2.72

References

1. Oguchi K, Tsuda M, Iwamoto R, Okamoto Y, Endo T, Kobayashi J, Ozawa T, Masuda A..  (2007)  Amphidinolides B6 and B7, cytotoxic macrolides from a symbiotic dinoflagellate Amphidinium species.,  70  (10): [PMID:17922551] [10.1021/np0703085]

Source

Source(1):

• Scientific Literature