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
- 13387
- Core Entity Id
- 18049
- Source Entity Count
- 1
- Preferred Name
- Caffeoyl calleryanin
- Name En
- Pubchem Id
- 102592769
- Smiles Canonical
- C1=CC(=C(C=C1COC(=O)C=CC2=CC(=C(C=C2)O)O)O)CC3C(C(C(C(O3)CO)O)O)O
- Molecular Formula
- C23H26O10
- Molecular Weight
- 462.4510
- Inchikey
- YDJLFWPNLWDJMA-MMQJDZJBSA-N
- Inchi
- InChI=1S/C23H26O10/c24-10-19-22(30)23(31)21(29)18(33-19)9-14-4-1-13(8-16(14)26)11-32-20(28)6-3-12-2-5-15(25)17(27)7-12/h1-8,18-19,21-27,29-31H,9-11H2/b6-3+/t18-,19+,21-,22+,23+/m0/s1
- Isomeric Smiles
- C1=CC(=C(C=C1COC(=O)/C=C/C2=CC(=C(C=C2)O)O)O)C[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- -0.0551
- Num H Donors
- 7
- Num H Acceptors
- 10
- Num Rotatable Bonds
- 7
- Drug Likeness
- 0.1680
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Caffeoyl calleryanin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Caffeoyl calleryanin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Caffeoyl calleryanin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
caffeoyl calleryanin
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN019309
Tcmid
2894
Pub Chem
102592769
Tcmbank
TCMBANKIN002849
Etcm Ingredient
Caffeoyl calleryanin
Itcmdb Generated
ITX-INGREDIENT-0DBD58F2A3BF
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C23H26O10/c24-10-19-22(30)23(31)21(29)18(33-19)9-14-4-1-13(8-16(14)26)11-32-20(28)6-3-12-2-5-15(25)17(27)7-12/h1-8,18-19,21-27,29-31H,9-11H2/b6-3+/t18-,19+,21-,22+,23+/m0/s1
Mol Wt
462.4510000000001
Smiles
C1=CC(=C(C=C1COC(=O)C=CC2=CC(=C(C=C2)O)O)O)CC3C(C(C(C(O3)CO)O)O)O
Mol Log P
-0.05509999999999998
In Ch Ikey
YDJLFWPNLWDJMA-MMQJDZJBSA-N
Num Hdonors
7
Drug Likeness
0.168
Num Hacceptors
10
Isomeric Smiles
C1=CC(=C(C=C1COC(=O)/C=C/C2=CC(=C(C=C2)O)O)O)C[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O
Canonical Smiles
C1=CC(=C(C=C1COC(=O)C=CC2=CC(=C(C=C2)O)O)O)CC3C(C(C(C(O3)CO)O)O)O
Molecular Weight
448.140
Molecular Weight
462.4 g/mol
Molecular Formula
C22H24O10
Molecular Formula
C23H26O10
Molecular Formula
C23H26O10
Num Rotatable Bonds
7
Fda Maximum Daily Dose (Fdamdd)
0.009
Quantitative Estimate Of Drug Likeness（Qed）
0.193