Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 2Ingredient: 1Target: 16Links: 26
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 16910
- Core Entity Id
- 21965
- Source Entity Count
- 1
- Preferred Name
- Dianthin c
- Name En
- Pubchem Id
- 11239323
- Smiles Canonical
- CCC(C)C1C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N2CCCC2C(=O)NCC(=O)N1)CC3=CC=CC=C3)CC4=CC=C(C=C4)O)C(C)C
- Molecular Formula
- C36H48N6O7
- Molecular Weight
- 676.8150
- Inchikey
- HYJVANPNJUWJBY-LVPXBQTASA-N
- Inchi
- InChI=1S/C36H48N6O7/c1-5-22(4)31-35(48)41-30(21(2)3)34(47)38-26(18-24-13-15-25(43)16-14-24)32(45)39-27(19-23-10-7-6-8-11-23)36(49)42-17-9-12-28(42)33(46)37-20-29(44)40-31/h6-8,10-11,13-16,21-22,26-28,30-31,43H,5,9,12,17-20H2,1-4H3,(H,37,46)(H,38,47)(H,39,45)(H,40,44)(H,41,48)/t22-,26-,27-,28-,30-,31-/m0/s1
- Isomeric Smiles
- CC[C@H](C)[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)NCC(=O)N1)CC3=CC=CC=C3)CC4=CC=C(C=C4)O)C(C)C
- Cas Id
- Ob Score
- Mol Logp
- 0.9395
- Num H Donors
- 6
- Num H Acceptors
- 7
- Num Rotatable Bonds
- 7
- Drug Likeness
- 0.2520
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Dianthin C
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Dianthin C
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Dianthin C
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Dianthin c
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Dianthin c
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
dianthin c
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN023582
Tcmid
5366
Sym Map
SMIT15018
Pub Chem
11239323
Tcmbank
TCMBANKIN038215
Etcm Ingredient
Dianthin C
Itcmdb Generated
ITX-INGREDIENT-89477C789FBE
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C36H48N6O7/c1-5-22(4)31-35(48)41-30(21(2)3)34(47)38-26(18-24-13-15-25(43)16-14-24)32(45)39-27(19-23-10-7-6-8-11-23)36(49)42-17-9-12-28(42)33(46)37-20-29(44)40-31/h6-8,10-11,13-16,21-22,26-28,30-31,43H,5,9,12,17-20H2,1-4H3,(H,37,46)(H,38,47)(H,39,45)(H,40,44)(H,41,48)/t22-,26-,27-,28-,30-,31-/m0/s1
Mol Wt
676.8150000000003
Smiles
CCC(C)C1C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N2CCCC2C(=O)NCC(=O)N1)CC3=CC=CC=C3)CC4=CC=C(C=C4)O)C(C)C
Mol Log P
0.9395000000000076
Version
v1,v2
In Ch Ikey
HYJVANPNJUWJBY-LVPXBQTASA-N
Suppress
0
Mol2 Path
/TCM_database/2007_3d_all/05367.mol2
Reference
4765
Num Hdonors
6
Drug Likeness
0.252
Num Hacceptors
7
Isomeric Smiles
CC[C@H](C)[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)NCC(=O)N1)CC3=CC=CC=C3)CC4=CC=C(C=C4)O)C(C)C
Canonical Smiles
CCC(C)C1C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N2CCCC2C(=O)NCC(=O)N1)CC3=CC=CC=C3)CC4=CC=C(C=C4)O)C(C)C
Molecular Weight
676.360
Molecule Formula
C36H48N6O7
Molecular Formula
C36H48N6O7
Molecular Formula
C36H48N6O7
Molecular Formula
C36H48N6O7
Num Rotatable Bonds
7
Fda Maximum Daily Dose (Fdamdd)
0.818
Quantitative Estimate Of Drug Likeness（Qed）
0.252