Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 8940
- Core Entity Id
- 13104
- Source Entity Count
- 1
- Preferred Name
- 8-o-acetylshanzhiside
- Name En
- Pubchem Id
- 118737344
- Smiles Canonical
- CC(=O)OC1(CC(C2C1C(OC=C2C(=O)O)OC3C(C(C(C(O3)CO)O)O)O)O)C
- Molecular Formula
- C18H26O12
- Molecular Weight
- 434.3940
- Inchikey
- JKGYBPOTPZXELZ-DTKOKBOFSA-N
- Inchi
- InChI=1S/C18H26O12/c1-6(20)30-18(2)3-8(21)10-7(15(25)26)5-27-16(11(10)18)29-17-14(24)13(23)12(22)9(4-19)28-17/h5,8-14,16-17,19,21-24H,3-4H2,1-2H3,(H,25,26)/t8-,9-,10+,11-,12-,13+,14-,16+,17+,18+/m1/s1
- Isomeric Smiles
- CC(=O)O[C@]1(C[C@H]([C@H]2[C@@H]1[C@@H](OC=C2C(=O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)C
- Cas Id
- Ob Score
- Mol Logp
- -2.5535
- Num H Donors
- 6
- Num H Acceptors
- 11
- Num Rotatable Bonds
- 5
- Drug Likeness
- 0.2480
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
8-o-acetylshanzhiside
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
8-o-acetylshanzhiside
Role
preferred
Source
TCMBank
Preferred
Yes
Name
8-o-acetylshanzhiside
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
CHEMBL3426656
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL3426656
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
CHEMBL3426656
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN013842
Npass
NPC250884
Tcmid
509
Pub Chem
118737344
Tcmbank
TCMBANKIN043768
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C18H26O12/c1-6(20)30-18(2)3-8(21)10-7(15(25)26)5-27-16(11(10)18)29-17-14(24)13(23)12(22)9(4-19)28-17/h5,8-14,16-17,19,21-24H,3-4H2,1-2H3,(H,25,26)/t8-,9-,10+,11-,12-,13+,14-,16+,17+,18+/m1/s1
Mol Wt
434.3940000000001
Smiles
CC(=O)OC1(CC(C2C1C(OC=C2C(=O)O)OC3C(C(C(C(O3)CO)O)O)O)O)C
Mol Log P
-2.553499999999997
In Ch Ikey
JKGYBPOTPZXELZ-DTKOKBOFSA-N
Mol2 Path
/TCM_database/2007_3d_all/00509.mol2
Reference
5456
Num Hdonors
6
Drug Likeness
0.248
Num Hacceptors
11
Isomeric Smiles
CC(=O)O[C@]1(C[C@H]([C@H]2[C@@H]1[C@@H](OC=C2C(=O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)C
Canonical Smiles
CC(=O)OC1(CC(C2C1C(OC=C2C(=O)O)OC3C(C(C(C(O3)CO)O)O)O)O)C
Herb Alias Names
CHEMBL3426656
Molecular Formula
C18H26O12
Molecular Formula
C18H26O12
Num Rotatable Bonds
5