Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 3Ingredient: 1Target: 2Links: 5
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 21033
- Core Entity Id
- 26563
- Source Entity Count
- 1
- Preferred Name
- Harpagide acetate
- Name En
- Pubchem Id
- 5317967
- Smiles Canonical
- CC(=O)OCC1CC(C2C1C(OC=C2)OC3C(C(C(C(O3)CO)O)O)O)O
- Molecular Formula
- C17H26O10
- Molecular Weight
- 390.3850
- Inchikey
- WULASHYSJRHJKR-OGRUUTKISA-N
- Inchi
- InChI=1S/C17H26O10/c1-7(19)25-6-8-4-10(20)9-2-3-24-16(12(8)9)27-17-15(23)14(22)13(21)11(5-18)26-17/h2-3,8-18,20-23H,4-6H2,1H3/t8?,9?,10?,11-,12?,13-,14+,15-,16?,17+/m1/s1
- Isomeric Smiles
- CC(=O)OCC1CC(C2C1C(OC=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O
- Cas Id
- Ob Score
- 9.1776
- Mol Logp
- -2.1508
- Num H Donors
- 5
- Num H Acceptors
- 10
- Num Rotatable Bonds
- 5
- Drug Likeness
- 0.3280
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Harpagide Acetate
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Harpagide acetate
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Harpagide acetate
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
harpagide acetate
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
harpagide acetate
Role
preferred
Source
TCMBank
Preferred
Yes
Name
harpagideacetate
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
harpagideacetate
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN028810
Npass
NPC306813
Tcmid
31063
Tcmsp
MOL012320
Sym Map
SMIT13089
Pub Chem
5317967
Tcmbank
TCMBANKIN019623
Etcm Ingredient
harpagide acetate
Itcmdb Generated
ITX-INGREDIENT-47D625E09A4B
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C17H26O10/c1-7(19)25-6-8-4-10(20)9-2-3-24-16(12(8)9)27-17-15(23)14(22)13(21)11(5-18)26-17/h2-3,8-18,20-23H,4-6H2,1H3/t8?,9?,10?,11-,12?,13-,14+,15-,16?,17+/m1/s1
Mol Wt
390.3850000000001
Smiles
CC(=O)OCC1CC(C2C1C(OC=C2)OC3C(C(C(C(O3)CO)O)O)O)O
Mol Log P
-2.150799999999998
Version
v1,v2
In Ch Ikey
WULASHYSJRHJKR-OGRUUTKISA-N
Ob Score
9.1775769.177576229.178
Suppress
0
Num Hdonors
5
Drug Likeness
0.328
Num Hacceptors
10
Isomeric Smiles
CC(=O)OCC1CC(C2C1C(OC=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O
Molecule Weight
406.43
Canonical Smiles
CC(=O)OCC1CC(C2C1C(OC=C2)OC3C(C(C(C(O3)CO)O)O)O)O
Molecular Weight
406.150
Molecular Weight
406.43
Molecular Formula
C17H26O11
Molecular Formula
C17H26O10
Num Rotatable Bonds
5
Fda Maximum Daily Dose (Fdamdd)
0.035
Quantitative Estimate Of Drug Likeness（Qed）
0.264