Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 2Ingredient: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 36680
- Core Entity Id
- 43966
- Source Entity Count
- 1
- Preferred Name
- Weisiensin a
- Name En
- Pubchem Id
- 24892967
- Smiles Canonical
- CC(=O)OC1CC2CC3(C1C4(C(CC(C(C4C(C3OC(=O)C)O)(C)C)O)OC(=O)C)C)C(=O)C2=C
- Molecular Formula
- C26H36O9
- Molecular Weight
- 492.5650
- Inchikey
- QTLPNFQMZWBMDF-JBQDWYSUSA-N
- Inchi
- InChI=1S/C26H36O9/c1-11-15-8-16(33-12(2)27)20-25(7)18(34-13(3)28)9-17(30)24(5,6)21(25)19(31)23(35-14(4)29)26(20,10-15)22(11)32/h15-21,23,30-31H,1,8-10H2,2-7H3/t15?,16?,17-,18?,19?,20?,21+,23-,25?,26?/m0/s1
- Isomeric Smiles
- CC(=O)O[C@H]1C([C@@H]2C([C@H](CC(C2(C3C14CC(CC3OC(=O)C)C(=C)C4=O)C)OC(=O)C)O)(C)C)O
- Cas Id
- Ob Score
- Mol Logp
- 1.7208
- Num H Donors
- 2
- Num H Acceptors
- 9
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.3430
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Weisiensin A
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Weisiensin A
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Weisiensin a
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Weisiensin a
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
维西香茶菜
Role
TCM_name
Source
TCMBank
Preferred
No
Name
WEI XI XIANG CHA CAI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Weisi Rabdosia
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
[(2R,4R,6S,11S)-2,8-diacetyloxy-3,6-dihydroxy-5,5,9-trimethyl-14-methylidene-15-oxo-11-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate
Role
alias
Source
HERB_v2
Preferred
No
Name
[(2R,4R,6S,11S)-2,8-diacetyloxy-3,6-dihydroxy-5,5,9-trimethyl-14-methylidene-15-oxo-11-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
维西香茶菜WEI XI XIANG CHA CAIWeisi Rabdosia[(2R,4R,6S,11S)-2,8-diacetyloxy-3,6-dihydroxy-5,5,9-trimethyl-14-methylidene-15-oxo-11-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN048226
Tcmid
22641
Pub Chem
24892967377386
Tcmbank
TCMBANKIN045607
Etcm Ingredient
Weisiensin A
Itcmdb Generated
ITX-INGREDIENT-9B280C78AC0E
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C26H36O9/c1-11-15-8-16(33-12(2)27)20-25(7)18(34-13(3)28)9-17(30)24(5,6)21(25)19(31)23(35-14(4)29)26(20,10-15)22(11)32/h15-21,23,30-31H,1,8-10H2,2-7H3/t15?,16?,17-,18?,19?,20?,21+,23-,25?,26?/m0/s1
Mol Wt
492.5650000000003
Mol Log P
1.7208
In Ch Ikey
QTLPNFQMZWBMDF-JBQDWYSUSA-N
Tcm Name
维西香茶菜
Tcm Name2
WEI XI XIANG CHA CAI
Mol2 Path
/TCM_database/2007_3d_all/22657.mol2
Reference
4067, 4640
Num Hdonors
2
Tcm Name En
Weisi Rabdosia
Drug Likeness
0.343
Num Hacceptors
9
Isomeric Smiles
CC(=O)O[C@H]1C([C@@H]2C([C@H](CC(C2(C3C14CC(CC3OC(=O)C)C(=C)C4=O)C)OC(=O)C)O)(C)C)O
Canonical Smiles
CC(=O)OC1CC2CC3(C1C4(C(CC(C(C4C(C3OC(=O)C)O)(C)C)O)OC(=O)C)C)C(=O)C2=C
Herb Alias Names
[(2R,4R,6S,11S)-2,8-diacetyloxy-3,6-dihydroxy-5,5,9-trimethyl-14-methylidene-15-oxo-11-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate
Molecular Weight
492.240
Molecular Weight
492.6 g/mol
Molecular Formula
C26H36O9
Molecular Formula
C26H36O9
Num Rotatable Bonds
3
Fda Maximum Daily Dose (Fdamdd)
0.745
Quantitative Estimate Of Drug Likeness（Qed）
0.343