gymnasterone A

ID: ALA266060

PubChem CID: 44445555

Max Phase: Preclinical

Molecular Formula: C45H67NO5

Molecular Weight: 702.03

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCCCC[C@H](C)/C=C(C)/C=C/C(=O)N[C@]1(C=O)C[C@H]2C[C@H]([C@H](C)/C=C/[C@H](C)C(C)C)[C@@]3(C)CC[C@H]4C(=C1C(=O)C1=C[C@@H](O)CC[C@@]14C)[C@@]23O

Standard InChI:  InChI=1S/C45H67NO5/c1-10-11-12-13-14-29(4)23-30(5)15-18-38(49)46-44(27-47)26-33-24-36(32(7)17-16-31(6)28(2)3)43(9)22-20-35-39(45(33,43)51)40(44)41(50)37-25-34(48)19-21-42(35,37)8/h15-18,23,25,27-29,31-36,48,51H,10-14,19-22,24,26H2,1-9H3,(H,46,49)/b17-16+,18-15+,30-23+/t29-,31-,32+,33+,34-,35-,36+,42+,43+,44-,45-/m0/s1

Standard InChI Key:  TVFMBZOZGJABCW-DNZREWLKSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA266060

   GYMNASTERONE A

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: 702.03

Molecular Weight (Monoisotopic): 701.5019

AlogP: 8.79

#Rotatable Bonds: 14

Polar Surface Area: 103.70

Molecular Species: NEUTRAL

HBA: 5

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 12.74

CX Basic pKa: ┄

CX LogP: 8.67

CX LogD: 8.67

Aromatic Rings: ┄

Heavy Atoms: 51

QED Weighted: 0.06

Np Likeness Score: 2.23

References

1. Amagata T, Tanaka M, Yamada T, Doi M, Minoura K, Ohishi H, Yamori T, Numata A..  (2007)  Variation in cytostatic constituents of a sponge-derived Gymnascella dankaliensis by manipulating the carbon source.,  70  (11): [PMID:17988094] [10.1021/np070165m]

Source

Source(1):

• Scientific Literature