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
- 33941
- Core Entity Id
- 40923
- Source Entity Count
- 1
- Preferred Name
- Steponine
- Name En
- Pubchem Id
- 15432819
- Smiles Canonical
- C[N+]12CCC3=CC(=C(C=C3C1CC4=C(C2)C(=C(C=C4)OC)O)OC)O
- Molecular Formula
- C20H24NO4+
- Molecular Weight
- 342.4150
- Inchikey
- JPZIEDNXIGBQCY-KKSFZXQISA-O
- Inchi
- InChI=1S/C20H23NO4/c1-21-7-6-13-9-17(22)19(25-3)10-14(13)16(21)8-12-4-5-18(24-2)20(23)15(12)11-21/h4-5,9-10,16H,6-8,11H2,1-3H3,(H-,22,23)/p+1/t16-,21-/m0/s1
- Isomeric Smiles
- C[N@@+]12CCC3=CC(=C(C=C3[C@@H]1CC4=C(C2)C(=C(C=C4)OC)O)OC)O
- Cas Id
- Ob Score
- Mol Logp
- 2.9151
- Num H Donors
- 2
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.8240
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Steponine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Steponine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Steponine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Steponine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
千金藤
Role
TCM_name
Source
TCMBank
Preferred
No
Name
QIAN JIN TENG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Japanese Staphania
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
千金藤QIAN JIN TENGJapanese Staphania
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN044803
Npass
NPC92213
Tcmid
20309
Pub Chem
15432819
Tcmbank
TCMBANKIN044890
Etcm Ingredient
Steponine
Itcmdb Generated
ITX-INGREDIENT-B4564C123FFE
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C20H23NO4/c1-21-7-6-13-9-17(22)19(25-3)10-14(13)16(21)8-12-4-5-18(24-2)20(23)15(12)11-21/h4-5,9-10,16H,6-8,11H2,1-3H3,(H-,22,23)/p+1/t16-,21-/m0/s1
Mol Wt
342.415
Mol Log P
2.915100000000001
In Ch Ikey
JPZIEDNXIGBQCY-KKSFZXQISA-O
Tcm Name
千金藤
Tcm Name2
QIAN JIN TENG
Mol2 Path
/TCM_database/2007_3d_all/20325.mol2
Reference
6
Num Hdonors
2
Tcm Name En
Japanese Staphania
Drug Likeness
0.824
Num Hacceptors
4
Isomeric Smiles
C[N@@+]12CCC3=CC(=C(C=C3[C@@H]1CC4=C(C2)C(=C(C=C4)OC)O)OC)O
Canonical Smiles
C[N+]12CCC3=CC(=C(C=C3C1CC4=C(C2)C(=C(C=C4)OC)O)OC)O
Molecular Weight
342.170
Molecular Weight
342.4 g/mol
Molecular Formula
C20H24NO4+
Molecular Formula
C20H24NO4+
Num Rotatable Bonds
2
Fda Maximum Daily Dose (Fdamdd)
0.975
Quantitative Estimate Of Drug Likeness（Qed）
0.824