Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 3Ingredient: 1Target: 18Links: 27
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 16911
- Core Entity Id
- 21966
- Source Entity Count
- 1
- Preferred Name
- Dianthin d
- Name En
- Pubchem Id
- 44584358
- Smiles Canonical
- CCC(C)C1C(=O)NC(C(=O)NCC(=O)NC(C(=O)NC(C(=O)N2CCCC2C(=O)N3CCCC3C(=O)N1)CC(C)C)CO)CC4=CC=CC=C4
- Molecular Formula
- C36H53N7O8
- Molecular Weight
- 711.8610
- Inchikey
- WDMPLDBBPHPZPY-DISOGWJASA-N
- Inchi
- InChI=1S/C36H53N7O8/c1-5-22(4)30-34(49)39-24(18-23-11-7-6-8-12-23)31(46)37-19-29(45)38-26(20-44)32(47)40-25(17-21(2)3)35(50)43-16-10-14-28(43)36(51)42-15-9-13-27(42)33(48)41-30/h6-8,11-12,21-22,24-28,30,44H,5,9-10,13-20H2,1-4H3,(H,37,46)(H,38,45)(H,39,49)(H,40,47)(H,41,48)/t22-,24-,25-,26-,27-,28-,30-/m0/s1
- Isomeric Smiles
- CC[C@H](C)[C@H]1C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)N3CCC[C@H]3C(=O)N1)CC(C)C)CO)CC4=CC=CC=C4
- Cas Id
- Ob Score
- Mol Logp
- -0.6354
- Num H Donors
- 6
- Num H Acceptors
- 8
- Num Rotatable Bonds
- 7
- Drug Likeness
- 0.2140
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Dianthin D
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Dianthin D
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Dianthin D
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Dianthin d
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Dianthin d
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
dianthin d
Role
preferred
Source
TCMBank
Preferred
Yes
Name
CHEMBL500250
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL500250
Role
alias
Source
itcmdb_public
Preferred
No
Name
cyclo(Gly(1)-Ser(2)-Leu(3)-Pro(4)-Pro(5)-Ile(6)-Phe(7)-)
Role
alias
Source
itcmdb_public
Preferred
No
Name
cyclo(Gly(1)-Ser(2)-Leu(3)-Pro(4)-Pro(5)-Ile(6)-Phe(7)-)
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
CHEMBL500250cyclo(Gly(1)-Ser(2)-Leu(3)-Pro(4)-Pro(5)-Ile(6)-Phe(7)-)
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN023583
Npass
NPC130309
Tcmid
5367
Sym Map
SMIT15019
Pub Chem
44584358
Tcmbank
TCMBANKIN044636
Etcm Ingredient
Dianthin D
Itcmdb Generated
ITX-INGREDIENT-8738C2E119F1
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C36H53N7O8/c1-5-22(4)30-34(49)39-24(18-23-11-7-6-8-12-23)31(46)37-19-29(45)38-26(20-44)32(47)40-25(17-21(2)3)35(50)43-16-10-14-28(43)36(51)42-15-9-13-27(42)33(48)41-30/h6-8,11-12,21-22,24-28,30,44H,5,9-10,13-20H2,1-4H3,(H,37,46)(H,38,45)(H,39,49)(H,40,47)(H,41,48)/t22-,24-,25-,26-,27-,28-,30-/m0/s1
Mol Wt
711.8610000000001
Smiles
CCC(C)C1C(=O)NC(C(=O)NCC(=O)NC(C(=O)NC(C(=O)N2CCCC2C(=O)N3CCCC3C(=O)N1)CC(C)C)CO)CC4=CC=CC=C4
Mol Log P
-0.6353999999999935
Version
v1,v2
In Ch Ikey
WDMPLDBBPHPZPY-DISOGWJASA-N
Suppress
0
Mol2 Path
/TCM_database/2007_3d_all/05368.mol2
Reference
4765
Num Hdonors
6
Drug Likeness
0.214
Num Hacceptors
8
Isomeric Smiles
CC[C@H](C)[C@H]1C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)N3CCC[C@H]3C(=O)N1)CC(C)C)CO)CC4=CC=CC=C4
Canonical Smiles
CCC(C)C1C(=O)NC(C(=O)NCC(=O)NC(C(=O)NC(C(=O)N2CCCC2C(=O)N3CCCC3C(=O)N1)CC(C)C)CO)CC4=CC=CC=C4
Herb Alias Names
CHEMBL500250cyclo(Gly(1)-Ser(2)-Leu(3)-Pro(4)-Pro(5)-Ile(6)-Phe(7)-)
Molecular Weight
711.400
Molecule Formula
C36H53N7O8
Molecular Formula
C36H53N7O8
Molecular Formula
C36H53N7O8
Molecular Formula
C36H53N7O8
Num Rotatable Bonds
7
Fda Maximum Daily Dose (Fdamdd)
0.585
Quantitative Estimate Of Drug Likeness（Qed）
0.214