IngredientID 7869
6-o-cis-p-coumaroyl-1beta-o-methylovatofuranicacid methyl ester
C20H24O8
Relationship Network
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Herb: 1Ingredient: 1Links: 1
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Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 7869
- Core Entity Id
- 11921
- Source Entity Count
- 1
- Preferred Name
- 6-o-cis-p-coumaroyl-1beta-o-methylovatofuranicacid methyl ester
- Name En
- Pubchem Id
- 11303912
- Smiles Canonical
- COC1C2C(C(CC2(CO1)O)OC(=O)C=CC3=CC=C(C=C3)O)CC(=O)OC
- Molecular Formula
- C20H24O8
- Molecular Weight
- 392.4040
- Inchikey
- QVKKLVIZYLLWGZ-BTKGNCOXSA-N
- Inchi
- InChI=1S/C20H24O8/c1-25-17(23)9-14-15(10-20(24)11-27-19(26-2)18(14)20)28-16(22)8-5-12-3-6-13(21)7-4-12/h3-8,14-15,18-19,21,24H,9-11H2,1-2H3/b8-5-/t14-,15+,18+,19-,20+/m0/s1
- Isomeric Smiles
- CO[C@@H]1[C@H]2[C@H]([C@@H](C[C@]2(CO1)O)OC(=O)/C=C\C3=CC=C(C=C3)O)CC(=O)OC
- Cas Id
- Ob Score
- Mol Logp
- 1.2502
- Num H Donors
- 2
- Num H Acceptors
- 8
- Num Rotatable Bonds
- 6
- Drug Likeness
- 0.5500
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
6-o-cis-p-coumaroyl-1beta-o-methylovatofuranicacid methyl ester
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
6-o-cis-p-coumaroyl-1beta-o-methylovatofuranicacid methyl ester
Role
preferred
Source
itcmdb_public
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN012655
Tcmid
4175
Pub Chem
11303912
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C20H24O8/c1-25-17(23)9-14-15(10-20(24)11-27-19(26-2)18(14)20)28-16(22)8-5-12-3-6-13(21)7-4-12/h3-8,14-15,18-19,21,24H,9-11H2,1-2H3/b8-5-/t14-,15+,18+,19-,20+/m0/s1
Mol Wt
392.4040000000002
Mol Log P
1.2502
In Ch Ikey
QVKKLVIZYLLWGZ-BTKGNCOXSA-N
Num Hdonors
2
Drug Likeness
0.55
Num Hacceptors
8
Isomeric Smiles
CO[C@@H]1[C@H]2[C@H]([C@@H](C[C@]2(CO1)O)OC(=O)/C=C\C3=CC=C(C=C3)O)CC(=O)OC
Canonical Smiles
COC1C2C(C(CC2(CO1)O)OC(=O)C=CC3=CC=C(C=C3)O)CC(=O)OC
Molecular Formula
C20H24O8
Num Rotatable Bonds
6