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
- 7802
- Core Entity Id
- 11848
- Source Entity Count
- 1
- Preferred Name
- 6'-o-acethylharpagoside
- Name En
- Pubchem Id
- 6325458
- Smiles Canonical
- CC(=O)OCC1C(C(C(C(O1)OC2C3C(CC(C3(C=CO2)O)O)(C)OC(=O)C=CC4=CC=CC=C4)O)O)O
- Molecular Formula
- C26H32O12
- Molecular Weight
- 536.5300
- Inchikey
- JHIOBWIINQKNQK-ALYBRUQQSA-N
- Inchi
- InChI=1S/C26H32O12/c1-14(27)35-13-16-19(30)20(31)21(32)23(36-16)37-24-22-25(2,12-17(28)26(22,33)10-11-34-24)38-18(29)9-8-15-6-4-3-5-7-15/h3-11,16-17,19-24,28,30-33H,12-13H2,1-2H3/b9-8+/t16-,17-,19-,20+,21-,22-,23+,24+,25+,26-/m1/s1
- Isomeric Smiles
- CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@H]2[C@@H]3[C@@](C[C@H]([C@@]3(C=CO2)O)O)(C)OC(=O)/C=C/C4=CC=CC=C4)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- -0.6291
- Num H Donors
- 5
- Num H Acceptors
- 12
- Num Rotatable Bonds
- 7
- Drug Likeness
- 0.2200
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
6'-O-Acethylharpagoside
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
6'-O-Acethylharpagoside
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
6'-O-Acethylharpagoside
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
6'-o-acethylharpagoside
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
6'-o-acethylharpagoside
Role
preferred
Source
TCMBank
Preferred
Yes
Name
6'-o-acethylharpagoside
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
AC1O3DIT
Role
alias
Source
SymMap_v2
Preferred
No
Name
AC1O3DIT
Role
alias
Source
TCMBank
Preferred
No
Name
[(1S,4aS,5R,7S,7aS)-1-[(2S,3R,4S,5S,6R)-6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-4a,5-dihydroxy-7-methyl-1,5,6,7a-tetrahydrocyclopenta[c]pyran-7-yl] (E)-3-phenylprop-2-enoate
Role
alias
Source
SymMap_v2
Preferred
No
Name
[(1S,4aS,5R,7S,7aS)-1-[(2S,3R,4S,5S,6R)-6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-4a,5-dihydroxy-7-methyl-1,5,6,7a-tetrahydrocyclopenta[c]pyran-7-yl] (E)-3-phenylprop-2-enoate
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
AC1O3DIT[(1S,4aS,5R,7S,7aS)-1-[(2S,3R,4S,5S,6R)-6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-4a,5-dihydroxy-7-methyl-1,5,6,7a-tetrahydrocyclopenta[c]pyran-7-yl] (E)-3-phenylprop-2-enoate
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN012590
Npass
NPC92647
Tcmid
25579
Sym Map
SMIT18904
Pub Chem
6325458
Tcmbank
TCMBANKIN038302
Etcm Ingredient
6'-O-Acethylharpagoside
Itcmdb Generated
ITX-INGREDIENT-477BAD0BE10B
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C26H32O12/c1-14(27)35-13-16-19(30)20(31)21(32)23(36-16)37-24-22-25(2,12-17(28)26(22,33)10-11-34-24)38-18(29)9-8-15-6-4-3-5-7-15/h3-11,16-17,19-24,28,30-33H,12-13H2,1-2H3/b9-8+/t16-,17-,19-,20+,21-,22-,23+,24+,25+,26-/m1/s1
Mol Wt
536.5300000000003
Smiles
CC(=O)OCC1C(C(C(C(O1)OC2C3C(CC(C3(C=CO2)O)O)(C)OC(=O)C=CC4=CC=CC=C4)O)O)O
Mol Log P
-0.6290999999999993
Version
v1,v2
In Ch Ikey
JHIOBWIINQKNQK-ALYBRUQQSA-N
Suppress
0
Reference
781
Num Hdonors
5
Drug Likeness
0.22
Num Hacceptors
12
Isomeric Smiles
CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@H]2[C@@H]3[C@@](C[C@H]([C@@]3(C=CO2)O)O)(C)OC(=O)/C=C/C4=CC=CC=C4)O)O)O
Canonical Smiles
CC(=O)OCC1C(C(C(C(O1)OC2C3C(CC(C3(C=CO2)O)O)(C)OC(=O)C=CC4=CC=CC=C4)O)O)O
Molecular Weight
536.190
Molecular Formula
C26H32O12
Molecular Formula
C26H32O12
Num Rotatable Bonds
7
Fda Maximum Daily Dose (Fdamdd)
0.419
Quantitative Estimate Of Drug Likeness（Qed）
0.220