Trichocadinin C

ID: ALA4468541

Chembl Id: CHEMBL4468541

PubChem CID: 145721098

Max Phase: Preclinical

Molecular Formula: C15H16O4

Molecular Weight: 260.29

Molecule Type: Unknown

Names and Identifiers

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

Standard InChI:  InChI=1S/C15H16O4/c1-8(6-16)11-3-2-9-7-19-13-5-10(15(17)18)4-12(11)14(9)13/h4-5,7-8,11,16H,2-3,6H2,1H3,(H,17,18)/t8-,11-/m1/s1

Standard InChI Key:  NJYGTKDUQVRJAI-LDYMZIIASA-N

Alternative Forms

1. Parent:

   

   ALA4468541

   ---

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: 260.29

Molecular Weight (Monoisotopic): 260.1049

AlogP: 2.79

#Rotatable Bonds: 3

Polar Surface Area: 70.67

Molecular Species: ACID

HBA: 3

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 3.60

CX Basic pKa:

CX LogP: 2.46

CX LogD: -0.88

Aromatic Rings: 2

Heavy Atoms: 19

QED Weighted: 0.89

Np Likeness Score: 1.48

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