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
- 23243
- Core Entity Id
- 29019
- Source Entity Count
- 1
- Preferred Name
- Jiadifenin
- Name En
- Pubchem Id
- 11544617
- Smiles Canonical
- CC1C(=O)C=C2C13CC(C4(C2(COC4=O)C)O)OC3(C(=O)OC)O
- Molecular Formula
- C16H18O8
- Molecular Weight
- 338.3120
- Inchikey
- RVLZTXZDKYFFMN-LRCVSGIZSA-N
- Inchi
- InChI=1S/C16H18O8/c1-7-8(17)4-9-13(2)6-23-11(18)15(13,20)10-5-14(7,9)16(21,24-10)12(19)22-3/h4,7,10,20-21H,5-6H2,1-3H3/t7-,10+,13-,14+,15+,16?/m0/s1
- Isomeric Smiles
- C[C@H]1C(=O)C=C2[C@@]13C[C@H]([C@@]4([C@]2(COC4=O)C)O)OC3(C(=O)OC)O
- Cas Id
- Ob Score
- Mol Logp
- -0.9237
- Num H Donors
- 2
- Num H Acceptors
- 8
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.5890
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Jiadifenin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Jiadifenin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Jiadifenin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Jiadifenin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
假地枫皮
Role
TCM_name
Source
TCMBank
Preferred
No
Name
JIA DI FENG PI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Jiadifengpi Anisetree
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
CHEMBL465570
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL465570
Role
alias
Source
HERB_v2
Preferred
No
Name
methyl (1R,2R,6R,10R,11R)-10,13-dihydroxy-2,6-dimethyl-3,9-dioxo-8,12-dioxatetracyclo[9.2.1.01,5.06,10]tetradec-4-ene-13-carboxylate
Role
alias
Source
itcmdb_public
Preferred
No
Name
methyl (1R,2R,6R,10R,11R)-10,13-dihydroxy-2,6-dimethyl-3,9-dioxo-8,12-dioxatetracyclo[9.2.1.01,5.06,10]tetradec-4-ene-13-carboxylate
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
假地枫皮JIA DI FENG PIJiadifengpi AnisetreeCHEMBL465570methyl (1R,2R,6R,10R,11R)-10,13-dihydroxy-2,6-dimethyl-3,9-dioxo-8,12-dioxatetracyclo[9.2.1.01,5.06,10]tetradec-4-ene-13-carboxylate
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN031520
Npass
NPC55884
Tcmid
11865
Pub Chem
11544617
Tcmbank
TCMBANKIN039377
Etcm Ingredient
Jiadifenin
Itcmdb Generated
ITX-INGREDIENT-F5F7EBF088A0
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C16H18O8/c1-7-8(17)4-9-13(2)6-23-11(18)15(13,20)10-5-14(7,9)16(21,24-10)12(19)22-3/h4,7,10,20-21H,5-6H2,1-3H3/t7-,10+,13-,14+,15+,16?/m0/s1
Mol Wt
338.3120000000001
Mol Log P
-0.9236999999999997
In Ch Ikey
RVLZTXZDKYFFMN-LRCVSGIZSA-N
Tcm Name
假地枫皮
Tcm Name2
JIA DI FENG PI
Mol2 Path
/TCM_database/2007_3d_all/11868.mol2
Reference
4621
Num Hdonors
2
Tcm Name En
Jiadifengpi Anisetree
Drug Likeness
0.589
Num Hacceptors
8
Isomeric Smiles
C[C@H]1C(=O)C=C2[C@@]13C[C@H]([C@@]4([C@]2(COC4=O)C)O)OC3(C(=O)OC)O
Canonical Smiles
CC1C(=O)C=C2C13CC(C4(C2(COC4=O)C)O)OC3(C(=O)OC)O
Herb Alias Names
CHEMBL465570methyl (1R,2R,6R,10R,11R)-10,13-dihydroxy-2,6-dimethyl-3,9-dioxo-8,12-dioxatetracyclo[9.2.1.01,5.06,10]tetradec-4-ene-13-carboxylate
Molecular Weight
338.100
Molecular Weight
338.31 g/mol
Molecular Formula
C16H18O8
Molecular Formula
C16H18O8
Num Rotatable Bonds
1
Fda Maximum Daily Dose (Fdamdd)
0.035
Quantitative Estimate Of Drug Likeness（Qed）
0.589