Trichocadinin F

ID: ALA4455407

Chembl Id: CHEMBL4455407

PubChem CID: 145721093

Max Phase: Preclinical

Molecular Formula: C15H24O3

Molecular Weight: 252.35

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(C)[C@H]1CC[C@@H](C)[C@]2(O)CCC(C(=O)O)=C[C@H]12

Standard InChI:  InChI=1S/C15H24O3/c1-9(2)12-5-4-10(3)15(18)7-6-11(14(16)17)8-13(12)15/h8-10,12-13,18H,4-7H2,1-3H3,(H,16,17)/t10-,12-,13-,15-/m1/s1

Standard InChI Key:  ISNQOHCTTZIKKK-BPGGGUHBSA-N

Alternative Forms

1. Parent:

   

   ALA4455407

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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: 252.35

Molecular Weight (Monoisotopic): 252.1725

AlogP: 2.84

#Rotatable Bonds: 2

Polar Surface Area: 57.53

Molecular Species: ACID

HBA: 2

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 4.72

CX Basic pKa:

CX LogP: 2.89

CX LogD: 0.26

Aromatic Rings: 0

Heavy Atoms: 18

QED Weighted: 0.79

Np Likeness Score: 2.71

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