cleomiscosin A - PubChem Public Chemical Database


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cleomiscosin A - Substance Summary (SID 12108)

coumarinolignan derivative from Simaba multiflora and Soulamea soulameoides; structure in first source

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Drug and Chemical Information

Safety and Toxicology

Substance Information

Comments

Exports

Drug and Chemical Information: (Total:1)

cleomiscosin A

Safety and Toxicology

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Literature

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Data Source:

Depositor: KEGG
External ID: C09922

Properties Computed from Structure:

Molecular Weight	386.35212 [g/mol]
Molecular Formula	C₂₀H₁₈O₈
XLogP3-AA	2.1
H-Bond Donor	2
H-Bond Acceptor	8
Rotatable Bond Count	4
Tautomer Count	3
Exact Mass	386.100168
MonoIsotopic Mass	386.100168
Topological Polar Surface Area	104
Heavy Atom Count	28
Formal Charge	0
Complexity	595
Isotope Atom Count	0
Defined Atom StereoCenter Count	2
Undefined Atom StereoCenter Count	0
Defined Bond StereoCenter Count	0
Undefined Bond StereoCenter Count	0
Covalently-Bonded Unit Count	1

Descriptors Computed from Structure:

IUPAC Name: (2R,3R)-3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-5-methoxy-2,
3-dihydropyrano[3,2-h][1,4]benzodioxin-9-one
Canonical SMILES: COC1=C(C=CC(=C1)C2C(OC3=C4C(=CC(=C3O2)OC)C=CC(=O)O4)CO)O
Isomeric SMILES: COC1=C(C=CC(=C1)[C@@H]2[C@H](OC3=C4C(=CC(=C3O2)OC)C=CC(=O)O4)CO)O
InChI: InChI=1S/C20H18O8/c1-24-13-7-10(3-5-12(13)22)17-15(9-21)26-20-18-11(4-6-
16(23)27-18)8-14(25-2)19(20)28-17/h3-8,15,17,21-22H,9H2,1-2H3/t15-,
17-/m1/s1

InChIKey: OCBGWPJNUZMLCA-NVXWUHKLSA-N

Substance Information:

SID 12108

Deposit Date: 2005-06-24
Modify Date: 2008-09-10

CID 442510

Create Date: 2005-06-24

Related Substances:

Same: 7 Links
Same, Connectivity: 21 Links

Similar Substances: 1506 Links

Depositor-Supplied Comments:

CAS: 76948-72-6
KNApSAcK: C00002984
3DMET: B03381

ASN1