Trichocadinin G

ID: ALA4448506

Chembl Id: CHEMBL4448506

PubChem CID: 145721095

Max Phase: Preclinical

Molecular Formula: C14H16O4

Molecular Weight: 248.28

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(C)[C@H]1CCC(=O)c2cc(O)c(C(=O)O)cc21

Standard InChI:  InChI=1S/C14H16O4/c1-7(2)8-3-4-12(15)10-6-13(16)11(14(17)18)5-9(8)10/h5-8,16H,3-4H2,1-2H3,(H,17,18)/t8-/m1/s1

Standard InChI Key:  RAEAZOBPRHFGFO-MRVPVSSYSA-N

Alternative Forms

1. Parent:

   

   ALA4448506

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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: 248.28

Molecular Weight (Monoisotopic): 248.1049

AlogP: 2.81

#Rotatable Bonds: 2

Polar Surface Area: 74.60

Molecular Species: ACID

HBA: 3

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 2.46

CX Basic pKa:

CX LogP: 3.30

CX LogD: -0.21

Aromatic Rings: 1

Heavy Atoms: 18

QED Weighted: 0.84

Np Likeness Score: 1.47

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