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
- 19024
- Core Entity Id
- 24324
- Source Entity Count
- 1
- Preferred Name
- Excisanin a
- Name En
- Pubchem Id
- 11772488
- Smiles Canonical
- CC1(CCC(C2(C1CC(C34C2CC(C(C3O)C(=C)C4=O)O)O)C)O)C
- Molecular Formula
- C20H30O5
- Molecular Weight
- 350.4550
- Inchikey
- NFENNPKUXFGPST-WEMBNSTNSA-N
- Inchi
- InChI=1S/C20H30O5/c1-9-15-10(21)7-12-19(4)11(18(2,3)6-5-13(19)22)8-14(23)20(12,16(9)24)17(15)25/h10-15,17,21-23,25H,1,5-8H2,2-4H3/t10-,11+,12-,13-,14+,15+,17+,19+,20-/m0/s1
- Isomeric Smiles
- C[C@@]12[C@H](CCC([C@H]1C[C@H]([C@]34[C@H]2C[C@@H]([C@H]([C@H]3O)C(=C)C4=O)O)O)(C)C)O
- Cas Id
- Ob Score
- Mol Logp
- 1.0376
- Num H Donors
- 4
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.4890
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Excisanin A
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Excisanin A
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Excisanin a
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Excisanin a
Role
preferred
Source
HERB_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,12S,13R,16R)-2,8,12,16-tetrahydroxy-5,5,9-trimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecan-15-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(1R,2R,4R,8S,9R,10S,12S,13R,16R)-2,8,12,16-tetrahydroxy-5,5,9-trimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecan-15-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
78536-37-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
78536-37-5
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS040761723
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS040761723
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL480677
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL480677
Role
alias
Source
HERB_v2
Preferred
No
Name
CS-0133355
Role
alias
Source
itcmdb_public
Preferred
No
Name
CS-0133355
Role
alias
Source
HERB_v2
Preferred
No
Name
HY-136699
Role
alias
Source
itcmdb_public
Preferred
No
Name
HY-136699
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,12S,13R,16R)-2,8,12,16-tetrahydroxy-5,5,9-trimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecan-15-one78536-37-5AKOS040761723CHEMBL480677CS-0133355HY-136699
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN026280
Tcmid
7673
Pub Chem
11772488137795540
Tcmbank
TCMBANKIN048216
Etcm Ingredient
Excisanin A
Itcmdb Generated
ITX-INGREDIENT-8A8B0053C0C0
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C20H30O5/c1-9-15-10(21)7-12-19(4)11(18(2,3)6-5-13(19)22)8-14(23)20(12,16(9)24)17(15)25/h10-15,17,21-23,25H,1,5-8H2,2-4H3/t10-,11+,12-,13-,14+,15+,17+,19+,20-/m0/s1
Mol Wt
350.455
Mol Log P
1.0376
In Ch Ikey
NFENNPKUXFGPST-WEMBNSTNSA-N
Tcm Name
尾叶香茶菜
Tcm Name2
WEI YE XIANG CHA CAI
Mol2 Path
/TCM_database/2007_3d_all/07674.mol2
Reference
3012, 4067
Num Hdonors
4
Tcm Name En
Taillikeleaf Rabdosia
Drug Likeness
0.489
Num Hacceptors
5
Isomeric Smiles
C[C@@]12[C@H](CCC([C@H]1C[C@H]([C@]34[C@H]2C[C@@H]([C@H]([C@H]3O)C(=C)C4=O)O)O)(C)C)O
Canonical Smiles
CC1(CCC(C2(C1CC(C34C2CC(C(C3O)C(=C)C4=O)O)O)C)O)C
Herb Alias Names
78536-37-5(1R,2R,4R,8S,9R,10S,12S,13R,16R)-2,8,12,16-tetrahydroxy-5,5,9-trimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecan-15-oneCHEMBL480677AKOS040761723HY-136699CS-0133355
Molecular Weight
350.210
Molecular Weight
350.4 g/mol
Molecular Formula
C20H30O5
Molecular Formula
C20H30O5
Num Rotatable Bonds
0
Fda Maximum Daily Dose (Fdamdd)
0.790
Quantitative Estimate Of Drug Likeness（Qed）
0.489