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
- 19034
- Core Entity Id
- 24335
- Source Entity Count
- 1
- Preferred Name
- Excisanin k
- Name En
- Pubchem Id
- 45270538
- Smiles Canonical
- CC1(CCC(C2(C1CCC34C2CCC(C3O)C(=C)C4=O)C)O)CO
- Molecular Formula
- C20H30O4
- Molecular Weight
- 334.4560
- Inchikey
- IOLAXGYDTVZNNV-UGKKBRBKSA-N
- Inchi
- InChI=1S/C20H30O4/c1-11-12-4-5-14-19(3)13(18(2,10-21)8-7-15(19)22)6-9-20(14,16(11)23)17(12)24/h12-15,17,21-22,24H,1,4-10H2,2-3H3/t12-,13+,14-,15-,17+,18+,19+,20+/m0/s1
- Isomeric Smiles
- C[C@@]1(CC[C@@H]([C@@]2([C@@H]1CC[C@]34[C@H]2CC[C@H]([C@H]3O)C(=C)C4=O)C)O)CO
- Cas Id
- Ob Score
- Mol Logp
- 2.0684
- Num H Donors
- 3
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.6420
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Excisanin K
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Excisanin K
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Excisanin k
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Excisanin k
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
675606-10-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
675606-10-7
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL550435
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL550435
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 Rabdosia675606-10-7CHEMBL550435
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN026290
Tcmid
7683
Pub Chem
45270538
Tcmbank
TCMBANKIN030137
Etcm Ingredient
Excisanin K
Itcmdb Generated
ITX-INGREDIENT-6C7E749C6ED7ITX-INGREDIENT-AC6561E4ACEB
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C20H30O4/c1-11-12-4-5-14-19(3)13(18(2,10-21)8-7-15(19)22)6-9-20(14,16(11)23)17(12)24/h12-15,17,21-22,24H,1,4-10H2,2-3H3/t12-,13+,14-,15-,17+,18+,19+,20+/m0/s1
Mol Wt
334.4560000000001
Mol Log P
2.0684
In Ch Ikey
IOLAXGYDTVZNNV-UGKKBRBKSA-N
Tcm Name
尾叶香茶菜
Tcm Name2
WEI YE XIANG CHA CAI
Mol2 Path
/TCM_database/2007_3d_all/07684.mol2
Reference
3012
Num Hdonors
3
Tcm Name En
Taillikeleaf Rabdosia
Drug Likeness
0.642
Num Hacceptors
4
Isomeric Smiles
C[C@@]1(CC[C@@H]([C@@]2([C@@H]1CC[C@]34[C@H]2CC[C@H]([C@H]3O)C(=C)C4=O)C)O)CO
Canonical Smiles
CC1(CCC(C2(C1CCC34C2CCC(C3O)C(=C)C4=O)C)O)CO
Herb Alias Names
CHEMBL550435675606-10-7
Molecular Weight
350.210
Molecular Formula
C20H30O5
Molecular Formula
C20H30O4
Num Rotatable Bonds
1
Fda Maximum Daily Dose (Fdamdd)
0.974
Quantitative Estimate Of Drug Likeness（Qed）
0.530