(S)-3-Ethyl-5,6-dihydroxyphthalide

ID: ALA4168887

Chembl Id: CHEMBL4168887

PubChem CID: 139590023

Max Phase: Preclinical

Molecular Formula: C10H10O4

Molecular Weight: 194.19

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C10H10O4/c1-2-9-5-3-7(11)8(12)4-6(5)10(13)14-9/h3-4,9,11-12H,2H2,1H3/t9-/m0/s1

Standard InChI Key:  ULGWVUDHZXZJSA-VIFPVBQESA-N

Alternative Forms

1. Parent:

   

   ALA4168887

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Molecule Features

Natural Product: Yes

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 194.19

Molecular Weight (Monoisotopic): 194.0579

AlogP: 1.72

#Rotatable Bonds: 1

Polar Surface Area: 66.76

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 8.28

CX Basic pKa:

CX LogP: 1.86

CX LogD: 1.81

Aromatic Rings: 1

Heavy Atoms: 14

QED Weighted: 0.53

Np Likeness Score: 1.61

References

1. Fang W, Wang J, Wang J, Shi L, Li K, Lin X, Min Y, Yang B, Tang L, Liu Y, Zhou X..  (2018)  Cytotoxic and Antibacterial Eremophilane Sesquiterpenes from the Marine-Derived Fungus Cochliobolus lunatus SCSIO41401.,  81  (6): [PMID:29786436] [10.1021/acs.jnatprod.8b00015]

Source

Source(1):

• Scientific Literature