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
- 37579
- Core Entity Id
- 56645
- Source Entity Count
- 1
- Preferred Name
- 11,12-diacetoxyharrisonin
- Name En
- Pubchem Id
- 10532085
- Smiles Canonical
- CC(=O)OC1C2C(C3(C(=O)C(OC3(C2(C45C(O4)C(=O)OC(C5(C1OC(=O)C)C)C6=COC=C6)C)O)(C)C)O)(C)C=CC(=O)OC
- Molecular Formula
- C31H36O14
- Molecular Weight
- 632.6150
- Inchikey
- HVLGSQRFTUKQIK-DDQFOKMUSA-N
- Inchi
- InChI=1S/C31H36O14/c1-14(32)41-18-19-26(5,11-9-17(34)39-8)29(37)24(36)25(3,4)45-31(29,38)28(19,7)30-22(44-30)23(35)43-20(16-10-12-40-13-16)27(30,6)21(18)42-15(2)33/h9-13,18-22,37-38H,1-8H3/b11-9-/t18-,19-,20+,21-,22-,26-,27-,28-,29+,30-,31+/m1/s1
- Isomeric Smiles
- CC(=O)O[C@@H]1[C@@H]2[C@@]([C@]3(C(=O)C(O[C@]3([C@]2([C@]45[C@H](O4)C(=O)O[C@H]([C@@]5([C@@H]1OC(=O)C)C)C6=COC=C6)C)O)(C)C)O)(C)/C=C\C(=O)OC
- Cas Id
- Ob Score
- Mol Logp
- 1.0676
- Num H Donors
- 2
- Num H Acceptors
- 14
- Num Rotatable Bonds
- 5
- Drug Likeness
- 0.2020
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
11,12-Diacetoxyharrisonin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
11,12-diacetoxyharrisonin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
11,12-diacetoxyharrisonin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
阿比西尼亚牛筋果
Role
TCM_name
Source
TCMBank
Preferred
No
Name
A BI XI NI YA NIU JIN GUO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Abyssinia Harrisonia*
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
SCHEMBL7562331
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL7562331
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
阿比西尼亚牛筋果A BI XI NI YA NIU JIN GUOAbyssinia Harrisonia*SCHEMBL7562331
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN000251
Tcmid
5300
Pub Chem
10532085
Tcmbank
TCMBANKIN037654
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C31H36O14/c1-14(32)41-18-19-26(5,11-9-17(34)39-8)29(37)24(36)25(3,4)45-31(29,38)28(19,7)30-22(44-30)23(35)43-20(16-10-12-40-13-16)27(30,6)21(18)42-15(2)33/h9-13,18-22,37-38H,1-8H3/b11-9-/t18-,19-,20+,21-,22-,26-,27-,28-,29+,30-,31+/m1/s1
Mol Wt
632.6150000000002
Mol Log P
1.067600000000001
In Ch Ikey
HVLGSQRFTUKQIK-DDQFOKMUSA-N
Tcm Name
阿比西尼亚牛筋果
Tcm Name2
A BI XI NI YA NIU JIN GUO
Mol2 Path
/TCM_database/2007_3d_all/05301.mol2
Reference
2351
Num Hdonors
2
Tcm Name En
Abyssinia Harrisonia*
Drug Likeness
0.202
Num Hacceptors
14
Isomeric Smiles
CC(=O)O[C@@H]1[C@@H]2[C@@]([C@]3(C(=O)C(O[C@]3([C@]2([C@]45[C@H](O4)C(=O)O[C@H]([C@@]5([C@@H]1OC(=O)C)C)C6=COC=C6)C)O)(C)C)O)(C)/C=C\C(=O)OC
Canonical Smiles
CC(=O)OC1C2C(C3(C(=O)C(OC3(C2(C45C(O4)C(=O)OC(C5(C1OC(=O)C)C)C6=COC=C6)C)O)(C)C)O)(C)C=CC(=O)OC
Herb Alias Names
SCHEMBL7562331
Molecular Formula
C31H36O14
Num Rotatable Bonds
5