Trichocadinin E

ID: ALA4550764

Chembl Id: CHEMBL4550764

PubChem CID: 147140349

Max Phase: Preclinical

Molecular Formula: C15H22O3

Molecular Weight: 250.34

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C=C1CC[C@H](C(C)C)[C@H]2C=C(C(=O)O)C[C@@H](O)[C@H]12

Standard InChI:  InChI=1S/C15H22O3/c1-8(2)11-5-4-9(3)14-12(11)6-10(15(17)18)7-13(14)16/h6,8,11-14,16H,3-5,7H2,1-2H3,(H,17,18)/t11-,12-,13-,14-/m1/s1

Standard InChI Key:  BRZGUFNKBGZBHW-AAVRWANBSA-N

Alternative Forms

1. Parent:

   

   ALA4550764

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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: 250.34

Molecular Weight (Monoisotopic): 250.1569

AlogP: 2.62

#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: 4.66

CX Basic pKa:

CX LogP: 2.39

CX LogD: -0.28

Aromatic Rings: 0

Heavy Atoms: 18

QED Weighted: 0.74

Np Likeness Score: 2.54

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