ITCMDBv1
IngredientID 7923

6-o-trans-p-coumaroyl-1beta-o-methylovato-furanicacid methyl ester

C20H24O8

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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
7923
Core Entity Id
11982
Source Entity Count
1
Preferred Name
6-o-trans-p-coumaroyl-1beta-o-methylovato-furanicacid methyl ester
Name En
Pubchem Id
11165271
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-PHCNZHNLSA-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-1β-o-methylovatofuranicacid methyl ester
Role
preferred
Source
TCMBank
Preferred
Yes
Name
6-o-trans-p-coumaroyl-1beta-o-methylovato-furanicacid methyl ester
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
6-o-trans-p-coumaroyl-1beta-o-methylovato-furanicacid methyl ester
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
梓叶
Role
TCM_name
Source
TCMBank
Preferred
No
Name
ZI YE
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Ovate Catalpa Leaf
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
6-o-trans-p-coumaroyl-1β-o-methylovato-furanicacid methyl ester
Role
alias
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

6-o-cis-p-coumaroyl-1β-o-methylovatofuranicacid methyl ester梓叶ZI YEOvate Catalpa Leaf6-o-trans-p-coumaroyl-1β-o-methylovato-furanicacid methyl ester

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN012720
Tcmid
4176
Pub Chem
11165271
Tcmbank
TCMBANKIN031791TCMBANKIN061916
Itcmdb Generated
ITX-INGREDIENT-49B4DE607C23

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
Smiles
COC1C2C(C(CC2(CO1)O)OC(=O)C=CC3=CC=C(C=C3)O)CC(=O)OC
Mol Log P
1.2502
In Ch Ikey
QVKKLVIZYLLWGZ-PHCNZHNLSA-N
Tcm Name
梓叶
Tcm Name2
ZI YE
Mol2 Path
/TCM_database/2007_3d_all/04175.mol2
Reference
4290
Num Hdonors
2
Tcm Name En
Ovate Catalpa Leaf
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
Molecular Formula
C20H24O8
Num Rotatable Bonds
6