Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 2Ingredient: 1Target: 1Links: 3
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 21227
- Core Entity Id
- 26780
- Source Entity Count
- 1
- Preferred Name
- Henryin
- Name En
- Pubchem Id
- 11741244
- Smiles Canonical
- CC(=O)OCC12C3CCC4C(C3(C(CC1C(CCC2O)(C)C)O)C(=O)C4=C)O
- Molecular Formula
- C22H32O6
- Molecular Weight
- 392.4920
- Inchikey
- FWBSIMCZPHJUNZ-PUFYUQCQSA-N
- Inchi
- InChI=1S/C22H32O6/c1-11-13-5-6-14-21(10-28-12(2)23)15(20(3,4)8-7-16(21)24)9-17(25)22(14,18(11)26)19(13)27/h13-17,19,24-25,27H,1,5-10H2,2-4H3/t13-,14-,15+,16-,17+,19+,21-,22-/m0/s1
- Isomeric Smiles
- CC(=O)OC[C@]12[C@@H]3CC[C@@H]4[C@H]([C@@]3([C@@H](C[C@@H]1C(CC[C@@H]2O)(C)C)O)C(=O)C4=C)O
- Cas Id
- Ob Score
- Mol Logp
- 1.6100
- Num H Donors
- 3
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.4870
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Henryin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Henryin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Henryin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Henryin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
尾叶香茶菜
Role
TCM_name
Source
TCMBank
Preferred
No
Name
WEI YE XIANG CHA CAI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Taillikeleaf Rabdosia
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
((1R,2R,4R,8S,9R,10S,13S,16R)-2,8,16-trihydroxy-5,5-dimethyl-14-methylidene-15-oxo-9-tetracyclo(11.2.1.01,10.04,9)hexadecanyl)methyl acetate
Role
alias
Source
itcmdb_public
Preferred
No
Name
((1R,2R,4R,8S,9R,10S,13S,16R)-2,8,16-trihydroxy-5,5-dimethyl-14-methylidene-15-oxo-9-tetracyclo(11.2.1.01,10.04,9)hexadecanyl)methyl acetate
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL470764
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL470764
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
尾叶香茶菜WEI YE XIANG CHA CAITaillikeleaf Rabdosia((1R,2R,4R,8S,9R,10S,13S,16R)-2,8,16-trihydroxy-5,5-dimethyl-14-methylidene-15-oxo-9-tetracyclo(11.2.1.01,10.04,9)hexadecanyl)methyl acetateCHEMBL470764
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN029043
Npass
NPC327247
Tcmid
9361
Pub Chem
1174124470698225
Tcmbank
TCMBANKIN044298
Etcm Ingredient
Henryin
Itcmdb Generated
ITX-INGREDIENT-67F9B988CCBC
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C22H32O6/c1-11-13-5-6-14-21(10-28-12(2)23)15(20(3,4)8-7-16(21)24)9-17(25)22(14,18(11)26)19(13)27/h13-17,19,24-25,27H,1,5-10H2,2-4H3/t13-,14-,15+,16-,17+,19+,21-,22-/m0/s1
Mol Wt
392.4920000000001
Mol Log P
1.61
In Ch Ikey
FWBSIMCZPHJUNZ-PUFYUQCQSA-N
Tcm Name
尾叶香茶菜
Tcm Name2
WEI YE XIANG CHA CAI
Mol2 Path
/TCM_database/2007_3d_all/09362.mol2
Reference
3012, 4067
Num Hdonors
3
Tcm Name En
Taillikeleaf Rabdosia
Drug Likeness
0.487
Num Hacceptors
6
Isomeric Smiles
CC(=O)OC[C@]12[C@@H]3CC[C@@H]4[C@H]([C@@]3([C@@H](C[C@@H]1C(CC[C@@H]2O)(C)C)O)C(=O)C4=C)O
Canonical Smiles
CC(=O)OCC12C3CCC4C(C3(C(CC1C(CCC2O)(C)C)O)C(=O)C4=C)O
Herb Alias Names
((1R,2R,4R,8S,9R,10S,13S,16R)-2,8,16-trihydroxy-5,5-dimethyl-14-methylidene-15-oxo-9-tetracyclo(11.2.1.01,10.04,9)hexadecanyl)methyl acetate[(1R,2R,4R,8S,9R,10S,13S,16R)-2,8,16-trihydroxy-5,5-dimethyl-14-methylidene-15-oxo-9-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methyl acetateCHEMBL470764
Molecular Weight
392.220
Molecular Weight
392.5 g/mol
Molecular Formula
C22H32O6
Molecular Formula
C22H32O6
Num Rotatable Bonds
2
Fda Maximum Daily Dose (Fdamdd)
0.710
Quantitative Estimate Of Drug Likeness（Qed）
0.487