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
- 8937
- Core Entity Id
- 13101
- Source Entity Count
- 1
- Preferred Name
- 8-o -2-hydroxycinnamoylharpagide
- Name En
- Pubchem Id
- 24883816
- Smiles Canonical
- CC1(CC(C2(C1C(OC=C2)OC3C(C(C(C(O3)CO)O)O)O)O)O)OC(=O)C=CC4=CC=CC=C4O
- Molecular Formula
- C24H30O12
- Molecular Weight
- 510.4920
- Inchikey
- DJKMUMSRTJVFJJ-XIZDZZMVSA-N
- Inchi
- InChI=1S/C24H30O12/c1-23(36-16(28)7-6-12-4-2-3-5-13(12)26)10-15(27)24(32)8-9-33-22(20(23)24)35-21-19(31)18(30)17(29)14(11-25)34-21/h2-9,14-15,17-22,25-27,29-32H,10-11H2,1H3/b7-6+/t14-,15+,17-,18+,19-,20?,21+,22?,23-,24+/m0/s1
- Isomeric Smiles
- C[C@@]1(C[C@H]([C@]2(C1C(OC=C2)O[C@@H]3[C@H]([C@@H]([C@H]([C@@H](O3)CO)O)O)O)O)O)OC(=O)/C=C/C4=CC=CC=C4O
- Cas Id
- 221003-22-1
- Ob Score
- Mol Logp
- -1.4943
- Num H Donors
- 7
- Num H Acceptors
- 12
- Num Rotatable Bonds
- 6
- Drug Likeness
- 0.1730
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
8-O-(2-Hydroxycinnamoyl)Harpagide
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
8- o -2-hydroxycinnamoylharpagide
Role
preferred
Source
TCMBank
Preferred
Yes
Name
8-O-(2-Hydroxycinnamoyl)Harpagide
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
8-O-(2-Hydroxycinnamoyl)harpagide
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
8-o -2-hydroxycinnamoylharpagide
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
8-o -2-hydroxycinnamoylharpagide
Role
preferred
Source
itcmdb_public
Preferred
Yes
Aliases
Additional names normalized into the restored final schema.
8-O-(2-Hydroxycinnamoyl)Harpagide8- o -2-hydroxycinnamoylharpagide
Cross References
Trusted external identifiers retained for this final record.
Cas
221003-22-1
Herb
HBIN013838HBIN013839
Npass
NPC46540
Tcmid
9911
Sym Map
SMIT15823
Tcm Id
7418
Pub Chem
24883816
Tcmbank
TCMBANKIN015864TCMBANKIN048395
Etcm Ingredient
8-O-(2-Hydroxycinnamoyl)harpagide
Itcmdb Generated
ITX-INGREDIENT-B53B80F02D0C
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C24H30O12/c1-23(36-16(28)7-6-12-4-2-3-5-13(12)26)10-15(27)24(32)8-9-33-22(20(23)24)35-21-19(31)18(30)17(29)14(11-25)34-21/h2-9,14-15,17-22,25-27,29-32H,10-11H2,1H3/b7-6+/t14-,15+,17-,18+,19-,20?,21+,22?,23-,24+/m0/s1
Mol Wt
510.4920000000002
Smiles
CC1(CC(C2(C1C(OC=C2)OC3C(C(C(C(O3)CO)O)O)O)O)O)OC(=O)C=CC4=CC=CC=C4O
Mol Log P
-1.4943
Version
v1,v2
In Ch Ikey
DJKMUMSRTJVFJJ-XIZDZZMVSA-N
Suppress
0
Mol2 Path
/TCM_database/2007_3d_all/09912.mol2
Reference
1855
Num Hdonors
7
Drug Likeness
0.173
Num Hacceptors
12
Isomeric Smiles
C[C@@]1(C[C@H]([C@]2(C1C(OC=C2)O[C@@H]3[C@H]([C@@H]([C@H]([C@@H](O3)CO)O)O)O)O)O)OC(=O)/C=C/C4=CC=CC=C4O
Canonical Smiles
CC1(CC(C2(C1C(OC=C2)OC3C(C(C(C(O3)CO)O)O)O)O)O)OC(=O)C=CC4=CC=CC=C4O
Molecular Weight
510.170
Molecular Weight
510.49
Molecule Formula
C24H30O12
Molecular Formula
C24H30O12
Molecular Formula
C24H30O12
Molecular Formula
C24H30O12
Num Rotatable Bonds
6
Fda Maximum Daily Dose (Fdamdd)
0.222
Quantitative Estimate Of Drug Likeness（Qed）
0.173