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Neobulgarone D

CAT: 0013-GTR19255516-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19255516-01Size:10 mg
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Description
Neobulgarone D is an anthraquinone derivative from the ascomycete fungus Neobulgaria pura HA A07-97. It inhibits the formation of appressoria in the rice blast fungus and exhibits mild cytotoxicity with no antifungal, antibacterial, or phytotoxic activity.
CAS Number
315209-18-8
Field of Research
Infectious Disease & Virology
Smiles
ClC1=C2C (C3C=4C (C (=O) C=5C3=CC (O) =CC5O) =C (OC) C=C (C) C4) C=6C (C (=O) C2=C (O) C=C1O) =C (OC) C=C (C) C6
Molecular Formula
C32H25ClO8
Molecular Weight
572.99
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Neobulgarone C/D

Neobulgarone C/D is a member of anthracenes.

CAS Number315209-18-8
PubChem CID85192835
IUPAC Name4-chloro-10-(2,4-dihydroxy-5-methoxy-7-methyl-10-oxo-9H-anthracen-9-yl)-1,3-dihydroxy-8-methoxy-6-methyl-10H-anthracen-9-one
Molecular FormulaC32H25ClO8
Molecular Weight573.0
XLogP7.1
Topological Polar Surface Area134
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count8
Rotatable Bond Count3
Heavy Atom Count41
Formal Charge0
Complexity1010
SMILES
CC1=CC2=C(C(=C1)OC)C(=O)C3=C(C2C4C5=C(C(=CC(=C5)C)OC)C(=O)C6=C4C(=C(C=C6O)O)Cl)C=C(C=C3O)O
InChI
InChI=1S/C32H25ClO8/c1-12-5-15-23(17-9-14(34)10-18(35)24(17)31(38)25(15)21(7-12)40-3)27-16-6-13(2)8-22(41-4)26(16)32(39)28-19(36)11-20(37)30(33)29(27)28/h5-11,23,27,34-37H,1-4H3
InChIKey
XTZHVTOVVQVQKP-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Neobulgarone C/D
CAS: 315209-18-8
CID: 85192835
Formula: C32H25ClO8
MW: 573.0
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight573.0
XLogP37.1
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count8
Rotatable Bond Count3
Exact Mass572.1237954
Monoisotopic Mass572.1237954
Topological Polar Surface Area134 Ų
Heavy Atom Count41
Formal Charge0
Complexity1010
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count2
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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