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
- 18059
- Core Entity Id
- 23249
- Source Entity Count
- 1
- Preferred Name
- Enmein-3-acetate
- Name En
- Pubchem Id
- 323628
- Smiles Canonical
- CC(=O)OC1CC2C3(COC(C3C1(C)C)O)C4CCC5CC4(C(=O)C5=C)C(=O)O2
- Molecular Formula
- C22H28O7
- Molecular Weight
- 404.4590
- Inchikey
- MWJMINDXYBAFMN-CIRVQHMCSA-N
- Inchi
- InChI=1S/C22H28O7/c1-10-12-5-6-13-21(8-12,17(10)24)19(26)29-15-7-14(28-11(2)23)20(3,4)16-18(25)27-9-22(13,15)16/h12-16,18,25H,1,5-9H2,2-4H3/t12?,13?,14-,15-,16+,18+,21?,22?/m1/s1
- Isomeric Smiles
- CC(=O)O[C@@H]1C[C@@H]2C3(CO[C@@H]([C@H]3C1(C)C)O)C4CCC5CC4(C(=O)C5=C)C(=O)O2
- Cas Id
- Ob Score
- Mol Logp
- 1.7662
- Num H Donors
- 1
- Num H Acceptors
- 7
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.4040
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Enmein-3-acetate
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Enmein-3-acetate
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Enmein-3-acetate
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Enmein-3-acetate
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
毛叶香茶菜
Role
TCM_name
Source
TCMBank
Preferred
No
Name
MAO YE XIANG CHA CAI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Japanese Rabdosia
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
7122-00-1
Role
alias
Source
HERB_v2
Preferred
No
Name
7122-00-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID00314553
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID00314553
Role
alias
Source
itcmdb_public
Preferred
No
Name
NCI60_002338
Role
alias
Source
itcmdb_public
Preferred
No
Name
NCI60_002338
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC-285658
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC285658
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
毛叶香茶菜MAO YE XIANG CHA CAIJapanese Rabdosia7122-00-1DTXSID00314553NCI60_002338NSC-285658NSC285658
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN025094
Tcmid
6804
Pub Chem
3236285458569
Tcmbank
TCMBANKIN037319
Etcm Ingredient
Enmein-3-acetate
Itcmdb Generated
ITX-INGREDIENT-BDAC40FD5AFB
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C22H28O7/c1-10-12-5-6-13-21(8-12,17(10)24)19(26)29-15-7-14(28-11(2)23)20(3,4)16-18(25)27-9-22(13,15)16/h12-16,18,25H,1,5-9H2,2-4H3/t12?,13?,14-,15-,16+,18+,21?,22?/m1/s1
Mol Wt
404.4590000000003
Mol Log P
1.7662
In Ch Ikey
MWJMINDXYBAFMN-CIRVQHMCSA-N
Tcm Name
毛叶香茶菜
Tcm Name2
MAO YE XIANG CHA CAI
Mol2 Path
/TCM_database/2007_3d_all/06805.mol2
Reference
4067
Num Hdonors
1
Tcm Name En
Japanese Rabdosia
Drug Likeness
0.404
Num Hacceptors
7
Isomeric Smiles
CC(=O)O[C@@H]1C[C@@H]2C3(CO[C@@H]([C@H]3C1(C)C)O)C4CCC5CC4(C(=O)C5=C)C(=O)O2
Canonical Smiles
CC(=O)OC1CC2C3(COC(C3C1(C)C)O)C4CCC5CC4(C(=O)C5=C)C(=O)O2
Herb Alias Names
NSC2856587122-00-1DTXSID00314553NSC-285658NCI60_002338
Molecular Weight
404.180
Molecular Weight
404.5 g/mol
Molecular Formula
C22H28O7
Molecular Formula
C22H28O7
Num Rotatable Bonds
1
Fda Maximum Daily Dose (Fdamdd)
0.950
Quantitative Estimate Of Drug Likeness（Qed）
0.404