Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 2Ingredient: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 39754
- Core Entity Id
- 76275
- Source Entity Count
- 1
- Preferred Name
- 1-o-methyl-3,5-o-dicaffeoyl quinic acid methyl ester
- Name En
- Pubchem Id
- 15523672
- Smiles Canonical
- CCOC(=O)C1(CC(C(C(C1)OC(=O)C=CC2=CC(=C(C=C2)O)O)OC(=O)C=CC3=CC(=C(C=C3)O)O)O)O
- Molecular Formula
- C27H28O12
- Molecular Weight
- 544.5090
- Inchikey
- FWCIDTSESUHJFE-MTGINRALSA-N
- Inchi
- InChI=1S/C27H28O12/c1-36-26(35)27(37-2)13-21(38-23(32)9-5-15-3-7-17(28)19(30)11-15)25(34)22(14-27)39-24(33)10-6-16-4-8-18(29)20(31)12-16/h3-12,21-22,25,28-31,34H,13-14H2,1-2H3/b9-5+,10-6+/t21-,22-,25?,27?/m1/s1
- Isomeric Smiles
- COC(=O)C1(C[C@H](C([C@@H](C1)OC(=O)/C=C/C2=CC(=C(C=C2)O)O)O)OC(=O)/C=C/C3=CC(=C(C=C3)O)O)OC
- Cas Id
- Ob Score
- Mol Logp
- 1.7721
- Num H Donors
- 5
- Num H Acceptors
- 12
- Num Rotatable Bonds
- 8
- Drug Likeness
- 0.1400
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
1-O-Methyl-3,5-O-dicaffeoyl quinic acid methyl ester
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
1-o-methyl-3,5-o-dicaffeoyl quinic acid methyl ester
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
1-o-methyl-3,5-o-dicaffeoyl quinic acid methyl ester
Role
preferred
Source
TCMBank
Preferred
Yes
Name
1-o-methyl-3,5-o-dicaffeoyl quinic acid methyl ester
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
1-o-methyl-3,5-o-dicaffeoyl quinicacid methylester
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
1-o-methyl-3,5-o-dicaffeoyl quinicacid methylester
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN002919
Npass
NPC148132
Tcmid
1428531584
Pub Chem
15523672
Tcmbank
TCMBANKIN003632
Etcm Ingredient
1-O-Methyl-3,5-O-dicaffeoyl quinic acid methyl ester
Itcmdb Generated
ITX-INGREDIENT-0D0FC482EDE6
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C27H28O12/c1-36-26(35)27(37-2)13-21(38-23(32)9-5-15-3-7-17(28)19(30)11-15)25(34)22(14-27)39-24(33)10-6-16-4-8-18(29)20(31)12-16/h3-12,21-22,25,28-31,34H,13-14H2,1-2H3/b9-5+,10-6+/t21-,22-,25?,27?/m1/s1
Mol Wt
544.5090000000002
Smiles
CCOC(=O)C1(CC(C(C(C1)OC(=O)C=CC2=CC(=C(C=C2)O)O)OC(=O)C=CC3=CC(=C(C=C3)O)O)O)O
Mol Log P
1.7721
In Ch Ikey
FWCIDTSESUHJFE-MTGINRALSA-N
Num Hdonors
5
Drug Likeness
0.14
Num Hacceptors
12
Isomeric Smiles
COC(=O)C1(C[C@H](C([C@@H](C1)OC(=O)/C=C/C2=CC(=C(C=C2)O)O)O)OC(=O)/C=C/C3=CC(=C(C=C3)O)O)OC
Canonical Smiles
COC(=O)C1(CC(C(C(C1)OC(=O)C=CC2=CC(=C(C=C2)O)O)O)OC(=O)C=CC3=CC(=C(C=C3)O)O)OC
Molecular Weight
544.160
Molecular Formula
C27H28O12
Molecular Formula
C27H28O12
Molecular Formula
C27H28O12
Num Rotatable Bonds
8
Fda Maximum Daily Dose (Fdamdd)
0.491
Quantitative Estimate Of Drug Likeness（Qed）
0.107