cornin iridoid - Substance Summary (SID 11990)
structure
Table of Contents Drug and Chemical Information: (Total:1)
Data Source:
Depositor: KEGGExternal ID: C09802
Properties Computed from Structure:
Molecular Weight | 388.36646 [g/mol] | Molecular Formula | C17H24O10 | XLogP3-AA | -1.5 | H-Bond Donor | 4 | H-Bond Acceptor | 10 | Rotatable Bond Count | 5 | Tautomer Count | 3 | Exact Mass | 388.136947 | MonoIsotopic Mass | 388.136947 | Topological Polar Surface Area | 152 | Heavy Atom Count | 27 | Formal Charge | 0 | Complexity | 619 | Isotope Atom Count | 0 | Defined Atom StereoCenter Count | 9 | 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: methyl (1S,4aS,7S,7aR)-7-methyl-5-oxo-1-[(2S,3R,4S,5S,6R)-3,4, 5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,6,7, 7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylate
Canonical SMILES: CC1CC(=O)C2C1C(OC=C2C(=O)OC)OC3C(C(C(C(O3)CO)O)O)O
Isomeric SMILES: C[C@H]1CC(=O)[C@H]2[C@@H]1[C@@H](OC=C2C(=O)OC)O[C@H]3[C@@H]([C@H]([C@@H] ([C@H](O3)CO)O)O)O
InChI: InChI=1S/C17H24O10/c1-6-3-8(19)11-7(15(23)24-2)5-25-16(10(6)11)27-17-14 (22)13(21)12(20)9(4-18)26-17/h5-6,9-14,16-18,20-22H,3-4H2,1-2H3/t6-,9+, 10+,11-,12+,13-,14+,16-,17-/m0/s1
InChIKey: HLXRWTJXGMHOFN-XJSNKYLASA-N
Substance Information:
Depositor-Supplied Comments:
CAS: 548-37-8
LIPIDMAPS: LMPR0102070016
KNApSAcK: C00003102
3DMET: B03299
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Compound ID | 73467 |
| Molecular Weight | 388.36646 [g/mol] |
| Molecular Formula | C17H24O10 |
| XLogP3-AA | -1.5 |
| H-Bond Donor | 4 |
| H-Bond Acceptor | 10 |
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