Trichocadinin B

ID: ALA4459112

Chembl Id: CHEMBL4459112

PubChem CID: 145721094

Max Phase: Preclinical

Molecular Formula: C15H16O3

Molecular Weight: 244.29

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(C)[C@H]1CCc2coc3cc(C(=O)O)cc1c23

Standard InChI:  InChI=1S/C15H16O3/c1-8(2)11-4-3-9-7-18-13-6-10(15(16)17)5-12(11)14(9)13/h5-8,11H,3-4H2,1-2H3,(H,16,17)/t11-/m1/s1

Standard InChI Key:  FHHBRHPDGKEYIF-LLVKDONJSA-N

Alternative Forms

1. Parent:

   

   ALA4459112

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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: 244.29

Molecular Weight (Monoisotopic): 244.1099

AlogP: 3.82

#Rotatable Bonds: 2

Polar Surface Area: 50.44

Molecular Species: ACID

HBA: 2

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 3.60

CX Basic pKa:

CX LogP: 3.82

CX LogD: 0.47

Aromatic Rings: 2

Heavy Atoms: 18

QED Weighted: 0.87

Np Likeness Score: 1.22

References

1. Shi XS, Meng LH, Li XM, Li X, Wang DJ, Li HL, Zhou XW, Wang BG..  (2019)  Trichocadinins B-G: Antimicrobial Cadinane Sesquiterpenes from Trichoderma virens QA-8, an Endophytic Fungus Obtained from the Medicinal Plant Artemisia argyi.,  82  (9): [PMID:31418264] [10.1021/acs.jnatprod.9b00139]

Source

Source(1):

• Scientific Literature