Divirensol F

ID: ALA4540915

PubChem CID: 155550474

Max Phase: Preclinical

Molecular Formula: C29H42O9

Molecular Weight: 534.65

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(C)[C@H]1CC[C@@]2(OC(=O)/C(=C/[C@H]3C=C(CO)CC[C@@H]3C(C)C)CO)COC(=O)[C@H]2[C@@H]1/C=C(\CO)C(=O)O

Standard InChI:  InChI=1S/C29H42O9/c1-16(2)22-6-5-18(12-30)9-19(22)10-21(14-32)27(35)38-29-8-7-23(17(3)4)24(11-20(13-31)26(33)34)25(29)28(36)37-15-29/h9-11,16-17,19,22-25,30-32H,5-8,12-15H2,1-4H3,(H,33,34)/b20-11+,21-10+/t19-,22-,23-,24-,25-,29-/m1/s1

Standard InChI Key:  SURXDMKZUNYPPX-ZTJZIPAASA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4540915

   ---

Molecule Features

Natural Product: No

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: 534.65

Molecular Weight (Monoisotopic): 534.2829

AlogP: 2.65

#Rotatable Bonds: 10

Polar Surface Area: 150.59

Molecular Species: ACID

HBA: 8

HBD: 4

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 3.91

CX Basic pKa: ┄

CX LogP: 2.70

CX LogD: -0.51

Aromatic Rings: ┄

Heavy Atoms: 38

QED Weighted: 0.19

Np Likeness Score: 1.81

References

1. Jiao WH, Salim AA, Khalil ZG, Dewapriya P, Lin HW, Butler MS, Capon RJ..  (2019)  Trivirensols: Selectively Bacteriostatic Sesquiterpene Trimers from the Australian Termite Nest-Derived Fungus Trichoderma virens CMB-TN16.,  82  (11): [PMID:31625738] [10.1021/acs.jnatprod.9b00760]

2. Jiao WH, Dewapriya P, Mohamed O, Khalil ZG, Salim AA, Lin HW, Capon RJ..  (2019)  Divirensols: Sesquiterpene Dimers from the Australian Termite Nest-Derived Fungus Trichoderma virens CMB-TN16.,  82  (1): [PMID:30596497] [10.1021/acs.jnatprod.8b00746]

Source

Source(1):

• Scientific Literature