Agrostophillinol

ID: ALA4648661

Cas Number: 52222-75-0

PubChem CID: 489917

Max Phase: Preclinical

Molecular Formula: C31H52O

Molecular Weight: 440.76

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C=C(CC[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O)CC[C@]4(C)C3=CC[C@]12C)C(C)C

Standard InChI:  InChI=1S/C31H52O/c1-20(2)21(3)10-11-22(4)23-14-18-31(9)25-12-13-26-28(5,6)27(32)16-17-29(26,7)24(25)15-19-30(23,31)8/h15,20,22-23,25-27,32H,3,10-14,16-19H2,1-2,4-9H3/t22-,23-,25-,26+,27+,29-,30-,31+/m1/s1

Standard InChI Key:  BEEARZYDKRRUMX-CQYRHOJESA-N

Molfile:  

 
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   13.9193   -7.4540    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

Alternative Forms

1. Parent:

   

   ALA4648661

   Agrostophyllinol

Molecule Features

Natural Product: Yes

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 440.76

Molecular Weight (Monoisotopic): 440.4018

AlogP: 8.58

#Rotatable Bonds: 5

Polar Surface Area: 20.23

Molecular Species: NEUTRAL

HBA: 1

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 1

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 8.10

CX LogD: 8.10

Aromatic Rings: ┄

Heavy Atoms: 32

QED Weighted: 0.42

Np Likeness Score: 3.50

References

1. Anuchapreeda S, Anzawa R, Viriyaadhammaa N, Neimkhum W, Chaiyana W, Okonogi S, Usuki T..  (2020)  Isolation and biological activity of agrostophillinol from kaffir lime (Citrus hystrix) leaves.,  30  (14): [PMID:32527555] [10.1016/j.bmcl.2020.127256]

Source

Source(1):

• Scientific Literature