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
- 18062
- Core Entity Id
- 23252
- Source Entity Count
- 1
- Preferred Name
- Enmenin monoacetate
- Name En
- Pubchem Id
- 101735665
- Smiles Canonical
- CC(=O)OC1CCC(C2C13COC(C2OC(=O)C)(C45C3CCC(C4)C(=C)C5OC(=O)C)O)(C)C
- Molecular Formula
- C26H36O8
- Molecular Weight
- 476.5660
- Inchikey
- MZYJKMVOFGDOJO-MIXYKHQDSA-N
- Inchi
- InChI=1S/C26H36O8/c1-13-17-7-8-18-24-12-31-26(30,25(18,11-17)21(13)33-15(3)28)22(34-16(4)29)20(24)23(5,6)10-9-19(24)32-14(2)27/h17-22,30H,1,7-12H2,2-6H3/t17-,18+,19?,20-,21-,22+,24-,25+,26-/m1/s1
- Isomeric Smiles
- CC(=O)O[C@H]1[C@H]2[C@@]3(CO[C@]1([C@]45[C@H]3CC[C@H](C4)C(=C)[C@H]5OC(=O)C)O)C(CCC2(C)C)OC(=O)C
- Cas Id
- Ob Score
- Mol Logp
- 2.9090
- Num H Donors
- 1
- Num H Acceptors
- 8
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.3760
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Enmenin monoacetate
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Enmenin monoacetate
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Enmenin monoacetate
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Enmenin monoacetate
Role
preferred
Source
ETCM_v2
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
Aliases
Additional names normalized into the restored final schema.
山地香茶菜SHAN DI XIANG CHA CAIMontane Rabdosia
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN025096
Npass
NPC85238
Tcmid
6806
Pub Chem
101735665
Tcmbank
TCMBANKIN045304
Etcm Ingredient
Enmenin monoacetate
Itcmdb Generated
ITX-INGREDIENT-F0EC07429B3B
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C26H36O8/c1-13-17-7-8-18-24-12-31-26(30,25(18,11-17)21(13)33-15(3)28)22(34-16(4)29)20(24)23(5,6)10-9-19(24)32-14(2)27/h17-22,30H,1,7-12H2,2-6H3/t17-,18+,19?,20-,21-,22+,24-,25+,26-/m1/s1
Mol Wt
476.5660000000003
Mol Log P
2.909000000000001
In Ch Ikey
MZYJKMVOFGDOJO-MIXYKHQDSA-N
Tcm Name
山地香茶菜
Tcm Name2
SHAN DI XIANG CHA CAI
Mol2 Path
/TCM_database/2007_3d_all/06807.mol2
Reference
3808
Num Hdonors
1
Tcm Name En
Montane Rabdosia
Drug Likeness
0.376
Num Hacceptors
8
Isomeric Smiles
CC(=O)O[C@H]1[C@H]2[C@@]3(CO[C@]1([C@]45[C@H]3CC[C@H](C4)C(=C)[C@H]5OC(=O)C)O)C(CCC2(C)C)OC(=O)C
Canonical Smiles
CC(=O)OC1CCC(C2C13COC(C2OC(=O)C)(C45C3CCC(C4)C(=C)C5OC(=O)C)O)(C)C
Molecular Weight
476.240
Molecular Weight
476.6 g/mol
Molecular Formula
C26H36O8
Molecular Formula
C26H36O8
Num Rotatable Bonds
3
Fda Maximum Daily Dose (Fdamdd)
0.178
Quantitative Estimate Of Drug Likeness（Qed）
0.376