Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Ingredient: 1Target: 3Links: 6
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 49018
- Core Entity Id
- 92029
- Source Entity Count
- 1
- Preferred Name
- triptotin L
- Name En
- Pubchem Id
- 162954464
- Smiles Canonical
- CC(C)CCCCC(C)(C)CCC[C@@H]1CC(=O)NCC(=O)N[C@@H](C(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@H](C)C(=O)N[C@@H](C)C(=O)O1
- Molecular Formula
- C35H63N5O7
- Molecular Weight
- 666.0000
- Inchikey
- QQPWIKVAUPYUNO-CQWIBWTOSA-N
- Inchi
- InChI=1S/C35H63N5O7/c1-21(2)14-11-12-16-35(9,10)17-13-15-26-19-28(41)36-20-29(42)40-30(23(5)6)33(45)39-27(18-22(3)4)32(44)37-24(7)31(43)38-25(8)34(46)47-26/h21-27,30H,11-20H2,1-10H3,(H,36,41)(H,37,44)(H,38,43)(H,39,45)(H,40,42)/t24-,25+,26-,27-,30+/m1/s1
- Isomeric Smiles
- Cas Id
- Ob Score
- Mol Logp
- 5.0000
- Num H Donors
- 5
- Num H Acceptors
- 7
- Num Rotatable Bonds
- 12
- Drug Likeness
- Polar Surface Area
- 172.0000
- Molecular Volume
- 492.0000
- Alogp
- 5.0000
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
triptotin L
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
triptotin L
Role
preferred
Source
TCMBank
Preferred
Yes
Name
雷公藤
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Tripterygium wilfordii
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
15.祛风湿药(23-26)
Role
level1_name
Source
TCMBank
Preferred
No
Name
wind-dampness dispelling medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
1.祛风湿散寒药(13-13)
Role
level2_name
Source
TCMBank
Preferred
No
Name
wind-dampness dispelling and cold dispersing medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
雷公藤Tripterygium wilfordii15.祛风湿药(23-26)wind-dampness dispelling medicinal1.祛风湿散寒药(13-13)wind-dampness dispelling and cold dispersing medicinal
Cross References
Trusted external identifiers retained for this final record.
Tcmbank
TCMBANKIN030220
Etcm Ingredient
triptotin L
Itcmdb Generated
ITX-INGREDIENT-1299D6380AB2ITX-INGREDIENT-DA70E4461F82
Attributes
Merged source attributes and domain-specific metadata.
Alog P
5
Smiles
C([H])(C([H])([H])C([H])([H])C([H])([H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[C@@]1([H])OC(=O)[C@]([H])(C([H])([H])[H])N([H])C(=O)[C@@]([H])(C([H])([H])[H])N([H
])C(=O)[C@@]([H])(C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])N([H])C(=O)[C@]([H])(C([H])(C([H])([H])[H])C([H])([H])[H])N([H])C(=O)C([H])([H])N([H])C(=O)C1([H])[H])(C([H])([H])[H])C([H])([H])[H]
37 Flag
37
C Count
35
N Count
5
O Count
7
P Count
0
S Count
0
Tcm Name
雷公藤
Mol2 Path
/TCM_database/15.祛风湿药(23-26)/1.祛风湿散寒药(13-13)/雷公藤/Structure/triptotin L.mol2
Tcm Name En
Tripterygium wilfordii
Level1 Name
15.祛风湿药(23-26)
Level2 Name
1.祛风湿散寒药(13-13)
Num H Donors
5
Level1 Name En
wind-dampness dispelling medicinal
Level2 Name En
wind-dampness dispelling and cold dispersing medicinal
Num H Acceptors
7
Molecular Weight
665.470
Molecular Volume
492
Molecular Weight
666
Molecular Formula
C35H63N5O7
Molecular Formula
C35H63N5O7
Num Rotatable Bonds
12
Molecular Polar Surface Area
172
Fda Maximum Daily Dose (Fdamdd)
0.017
Quantitative Estimate Of Drug Likeness（Qed）
0.157