Divirensol C

ID: ALA4527918

PubChem CID: 155545424

Max Phase: Preclinical

Molecular Formula: C30H42O11

Molecular Weight: 578.66

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(C)[C@H]1CC[C@@](O)(COC(=O)/C(=C/[C@@H]2[C@@H](C(C)C)CC[C@@]3(O)COC(=O)[C@@H]23)CO)[C@H]2C(=O)OCC(C(=O)O)=C[C@H]12

Standard InChI:  InChI=1S/C30H42O11/c1-15(2)19-5-8-30(38)14-41-28(36)24(30)21(19)9-17(11-31)26(34)40-13-29(37)7-6-20(16(3)4)22-10-18(25(32)33)12-39-27(35)23(22)29/h9-10,15-16,19-24,31,37-38H,5-8,11-14H2,1-4H3,(H,32,33)/b17-9+/t19-,20-,21-,22-,23-,24-,29-,30-/m1/s1

Standard InChI Key:  WHDXIPRXUGLIGZ-BETSTLOWSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4527918

   ---

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: 578.66

Molecular Weight (Monoisotopic): 578.2727

AlogP: 1.63

#Rotatable Bonds: 8

Polar Surface Area: 176.89

Molecular Species: ACID

HBA: 10

HBD: 4

#RO5 Violations: 1

HBA (Lipinski): 11

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 3.94

CX Basic pKa: ┄

CX LogP: 1.99

CX LogD: -1.20

Aromatic Rings: ┄

Heavy Atoms: 41

QED Weighted: 0.19

Np Likeness Score: 1.70

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