Botryorhodine I

ID: ALA4203113

Chembl Id: CHEMBL4203113

PubChem CID: 139590082

Max Phase: Preclinical

Molecular Formula: C18H18O6

Molecular Weight: 330.34

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COCc1c(O)cc(C)c2c1Oc1c(C)cc(O)c(C)c1OC2=O

Standard InChI:  InChI=1S/C18H18O6/c1-8-5-13(20)11(7-22-4)17-14(8)18(21)24-16-10(3)12(19)6-9(2)15(16)23-17/h5-6,19-20H,7H2,1-4H3

Standard InChI Key:  DRJYIIBSTODYSV-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4203113

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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: 330.34

Molecular Weight (Monoisotopic): 330.1103

AlogP: 3.49

#Rotatable Bonds: 2

Polar Surface Area: 85.22

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 7.84

CX Basic pKa:

CX LogP: 3.77

CX LogD: 3.64

Aromatic Rings: 2

Heavy Atoms: 24

QED Weighted: 0.65

Np Likeness Score: 1.20

References

1. Pang X, Lin X, Yang J, Zhou X, Yang B, Wang J, Liu Y..  (2018)  Spiro-Phthalides and Isocoumarins Isolated from the Marine-Sponge-Derived Fungus Setosphaeria sp. SCSIO41009.,  81  (8): [PMID:30091601] [10.1021/acs.jnatprod.8b00345]

Source

Source(1):

• Scientific Literature