Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
Click a node to open it in a new tab
Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 23273
- Core Entity Id
- 29052
- Source Entity Count
- 1
- Preferred Name
- Jiufengdine
- Name En
- Pubchem Id
- 101190666
- Smiles Canonical
- CCC(C)C(=O)OC1C2CC3C1C(CC2OC)(C4(C(C5C36C4N(CC5(CCC6OC)COC(=O)C7=CC=CC=C7N)CC)OC)O)O
- Molecular Formula
- C36H52N2O9
- Molecular Weight
- 656.8170
- Inchikey
- PTCGTOJPHUAXFR-CKQQKPTHSA-N
- Inchi
- InChI=1S/C36H52N2O9/c1-7-19(3)30(39)47-27-21-15-22-26(27)34(41,16-24(21)43-4)36(42)29(45-6)28-33(18-46-31(40)20-11-9-10-12-23(20)37)14-13-25(44-5)35(22,28)32(36)38(8-2)17-33/h9-12,19,21-22,24-29,32,41-42H,7-8,13-18,37H2,1-6H3/t19-,21+,22+,24-,25-,26+,27-,28+,29-,32-,33-,34+,35-,36+/m0/s1
- Isomeric Smiles
- CC[C@H](C)C(=O)O[C@H]1[C@@H]2C[C@@H]3[C@H]1[C@](C[C@@H]2OC)([C@]4([C@H]([C@H]5[C@]36[C@@H]4N(C[C@@]5(CC[C@@H]6OC)COC(=O)C7=CC=CC=C7N)CC)OC)O)O
- Cas Id
- Ob Score
- Mol Logp
- 2.6608
- Num H Donors
- 3
- Num H Acceptors
- 11
- Num Rotatable Bonds
- 10
- Drug Likeness
- 0.2520
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Jiufengdine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Jiufengdine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Jiufengdine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Jiufengdine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
黑水翠雀花变种
Role
TCM_name
Source
TCMBank
Preferred
No
Name
HEI SHUI CUI QUE HUA BIAN ZHONG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Potanin Larkspur Variety*
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
黑水翠雀花变种HEI SHUI CUI QUE HUA BIAN ZHONGPotanin Larkspur Variety*
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN031554
Tcmid
11884
Pub Chem
101190666
Tcmbank
TCMBANKIN045592
Etcm Ingredient
Jiufengdine
Itcmdb Generated
ITX-INGREDIENT-8A3F69D1B946
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C36H52N2O9/c1-7-19(3)30(39)47-27-21-15-22-26(27)34(41,16-24(21)43-4)36(42)29(45-6)28-33(18-46-31(40)20-11-9-10-12-23(20)37)14-13-25(44-5)35(22,28)32(36)38(8-2)17-33/h9-12,19,21-22,24-29,32,41-42H,7-8,13-18,37H2,1-6H3/t19-,21+,22+,24-,25-,26+,27-,28+,29-,32-,33-,34+,35-,36+/m0/s1
Mol Wt
656.8170000000002
Mol Log P
2.660800000000003
In Ch Ikey
PTCGTOJPHUAXFR-CKQQKPTHSA-N
Tcm Name
黑水翠雀花变种
Tcm Name2
HEI SHUI CUI QUE HUA BIAN ZHONG
Mol2 Path
/TCM_database/2007_3d_all/11887.mol2
Reference
4227
Num Hdonors
3
Tcm Name En
Potanin Larkspur Variety*
Drug Likeness
0.252
Num Hacceptors
11
Isomeric Smiles
CC[C@H](C)C(=O)O[C@H]1[C@@H]2C[C@@H]3[C@H]1[C@](C[C@@H]2OC)([C@]4([C@H]([C@H]5[C@]36[C@@H]4N(C[C@@]5(CC[C@@H]6OC)COC(=O)C7=CC=CC=C7N)CC)OC)O)O
Canonical Smiles
CCC(C)C(=O)OC1C2CC3C1C(CC2OC)(C4(C(C5C36C4N(CC5(CCC6OC)COC(=O)C7=CC=CC=C7N)CC)OC)O)O
Molecular Weight
656.370
Molecular Weight
656.8 g/mol
Molecular Formula
C36H52N2O9
Molecular Formula
C36H52N2O9
Num Rotatable Bonds
10
Fda Maximum Daily Dose (Fdamdd)
0.059
Quantitative Estimate Of Drug Likeness（Qed）
0.252