Integracide F

ID: ALA4525637

PubChem CID: 134692983

Max Phase: Preclinical

Molecular Formula: C34H52O6

Molecular Weight: 556.78

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C=C(CC[C@@H](C)[C@H]1CC=C2C3=C([C@@H](O)[C@H](OC(C)=O)[C@@]21C)[C@@]1(C)C[C@@H](O)[C@H](OC(C)=O)C(C)(C)[C@@H]1CC3)C(C)C

Standard InChI:  InChI=1S/C34H52O6/c1-18(2)19(3)11-12-20(4)24-14-15-25-23-13-16-27-32(7,8)30(39-21(5)35)26(37)17-33(27,9)28(23)29(38)31(34(24,25)10)40-22(6)36/h15,18,20,24,26-27,29-31,37-38H,3,11-14,16-17H2,1-2,4-10H3/t20-,24-,26-,27+,29-,30+,31+,33+,34-/m1/s1

Standard InChI Key:  GTJJCCFMWDWZHD-ULUVFQSRSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4525637

   ---

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: 556.78

Molecular Weight (Monoisotopic): 556.3764

AlogP: 6.31

#Rotatable Bonds: 7

Polar Surface Area: 93.06

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 13.42

CX Basic pKa: ┄

CX LogP: 5.00

CX LogD: 5.00

Aromatic Rings: ┄

Heavy Atoms: 40

QED Weighted: 0.28

Np Likeness Score: 3.29

References

1. Li SJ, Zhang X, Wang XH, Zhao CQ..  (2018)  Novel natural compounds from endophytic fungi with anticancer activity.,  156  [PMID:30015071] [10.1016/j.ejmech.2018.07.015]

Source

Source(1):

• Scientific Literature