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
- 9658
- Core Entity Id
- 13903
- Source Entity Count
- 1
- Preferred Name
- Adenolin b
- Name En
- Pubchem Id
- 70698031
- Smiles Canonical
- CC(=O)OCC1(CCC(C23C1C(C(C45C2C(CC(C4)C(=C)C5=O)O)(OC3)O)O)O)C
- Molecular Formula
- C22H30O8
- Molecular Weight
- 422.4740
- Inchikey
- WCTFNFXLZNQINE-SCRDNNAUSA-N
- Inchi
- InChI=1S/C22H30O8/c1-10-12-6-13(24)15-20-9-30-22(28,21(15,7-12)17(10)26)18(27)16(20)19(3,5-4-14(20)25)8-29-11(2)23/h12-16,18,24-25,27-28H,1,4-9H2,2-3H3/t12-,13+,14-,15-,16+,18-,19-,20-,21-,22+/m0/s1
- Isomeric Smiles
- CC(=O)OC[C@@]1(CC[C@@H]([C@]23[C@@H]1[C@@H]([C@]([C@]45[C@H]2[C@@H](C[C@@H](C4)C(=C)C5=O)O)(OC3)O)O)O)C
- Cas Id
- Ob Score
- Mol Logp
- -0.0812
- Num H Donors
- 4
- Num H Acceptors
- 8
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.3590
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Adenolin B
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Adenolin B
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Adenolin b
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Adenolin b
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
山地香茶菜
Role
TCM_name
Source
TCMBank
Preferred
No
Name
SHAN DI XIANG CHA CAI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Montane Rabdosia
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
CHEBI:67673
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:67673
Role
alias
Source
HERB_v2
Preferred
No
Name
Q27136145
Role
alias
Source
itcmdb_public
Preferred
No
Name
Q27136145
Role
alias
Source
HERB_v2
Preferred
No
Name
Enanderianin B
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Enanderianin b
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
enanderianin b
Role
preferred
Source
TCMBank
Preferred
Yes
Aliases
Additional names normalized into the restored final schema.
山地香茶菜SHAN DI XIANG CHA CAIMontane RabdosiaCHEBI:67673Q27136145Enanderianin B
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN014688HBIN025058
Npass
NPC320176NPC107192
Tcmid
6206783
Pub Chem
70698031102317173
Tcmbank
TCMBANKIN045635TCMBANKIN040801
Etcm Ingredient
Adenolin BEnanderianin B
Itcmdb Generated
ITX-INGREDIENT-FBE6F5E55080ITX-INGREDIENT-BEC6E82ABD39
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C22H30O8/c1-10-12-6-13(24)15-20-9-30-22(28,21(15,7-12)17(10)26)18(27)16(20)19(3,5-4-14(20)25)8-29-11(2)23/h12-16,18,24-25,27-28H,1,4-9H2,2-3H3/t12-,13+,14-,15-,16+,18-,19-,20-,21-,22+/m0/s1
Mol Wt
422.4740000000002
Smiles
CC(=O)OCC1(CCC(C23C1C(C(C45C2C(CC(C4)C(=C)C5=O)O)(OC3)O)O)O)C
Mol Log P
-0.08119999999999994
In Ch Ikey
WCTFNFXLZNQINE-SCRDNNAUSA-N
Tcm Name
山地香茶菜
Tcm Name2
SHAN DI XIANG CHA CAI
Mol2 Path
/TCM_database/2007_3d_all/00620.mol2
Reference
4067
Num Hdonors
4
Tcm Name En
Montane Rabdosia
Drug Likeness
0.359
Num Hacceptors
8
Isomeric Smiles
CC(=O)OC[C@@]1(CC[C@@H]([C@]23[C@@H]1[C@@H]([C@]([C@]45[C@H]2[C@@H](C[C@@H](C4)C(=C)C5=O)O)(OC3)O)O)O)C
Canonical Smiles
CC(=O)OCC1(CCC(C23C1C(C(C45C2C(CC(C4)C(=C)C5=O)O)(OC3)O)O)O)C
Herb Alias Names
CHEBI:67673Q27136145
Molecular Weight
422.190
Molecular Weight
422.5 g/mol
Molecular Formula
C22H30O8
Molecular Formula
C22H30O8
Molecular Formula
C22H30O8
Num Rotatable Bonds
2
Fda Maximum Daily Dose (Fdamdd)
0.667
Quantitative Estimate Of Drug Likeness（Qed）
0.359