Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Target: 8Links: 16
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 16980
- Core Entity Id
- 22043
- Source Entity Count
- 1
- Preferred Name
- Dichotomin,j
- Name En
- Pubchem Id
- 44566559
- Smiles Canonical
- CCC(C)C1C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NCC(=O)N1)C)CC2=CC=C(C=C2)O)CC(C)C)CC3=CC=CC=C3
- Molecular Formula
- C35H48N6O7
- Molecular Weight
- 664.8040
- Inchikey
- XSRPBBXFWVVZRV-UXLLXDSKSA-N
- Inchi
- InChI=1S/C35H48N6O7/c1-6-21(4)30-35(48)40-28(17-23-10-8-7-9-11-23)34(47)38-26(16-20(2)3)33(46)39-27(18-24-12-14-25(42)15-13-24)32(45)37-22(5)31(44)36-19-29(43)41-30/h7-15,20-22,26-28,30,42H,6,16-19H2,1-5H3,(H,36,44)(H,37,45)(H,38,47)(H,39,46)(H,40,48)(H,41,43)/t21-,22+,26+,27+,28+,30+/m1/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)N[C@H](C(=O)NCC(=O)N1)C)CC2=CC=C(C=C2)O)CC(C)C)CC3=CC=CC=C3
- Cas Id
- Ob Score
- 10.1200
- Mol Logp
- 0.8433
- Num H Donors
- 7
- Num H Acceptors
- 7
- Num Rotatable Bonds
- 8
- Drug Likeness
- 0.2170
- Polar Surface Area
- 195.0000
- Molecular Volume
- 449.0000
- Alogp
- 2.0000
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Dichotomin,J
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Dichotomin,j
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Dichotomin,j
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
dichotomin J
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
dichotomin,j
Role
preferred
Source
TCMBank
Preferred
Yes
Name
CHEMBL500232
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL500232
Role
alias
Source
itcmdb_public
Preferred
No
Name
Cyclo(gly-ile-phe-leu-tyr-ala)
Role
alias
Source
itcmdb_public
Preferred
No
Name
Cyclo(gly-ile-phe-leu-tyr-ala)
Role
alias
Source
HERB_v2
Preferred
No
Name
DICHOTOMIN J
Role
alias
Source
HERB_v2
Preferred
No
Name
DICHOTOMIN J
Role
alias
Source
itcmdb_public
Preferred
No
Name
银柴胡
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Stellaria dichotoma
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
2.清热药(64-64)
Role
level1_name
Source
TCMBank
Preferred
No
Name
heat-clearing medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
5.清虚热药(5-5)
Role
level2_name
Source
TCMBank
Preferred
No
Name
deficiency heatclearing medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
dichotomin JCHEMBL500232Cyclo(gly-ile-phe-leu-tyr-ala)银柴胡Stellaria dichotoma2.清热药(64-64)heat-clearing medicinal5.清虚热药(5-5)deficiency heatclearing medicinal
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN023672
Npass
NPC114699
Tcmsp
MOL007696
Sym Map
SMIT09076
Pub Chem
44566559
Tcmbank
TCMBANKIN001984TCMBANKIN014795
Etcm Ingredient
dichotomin J
Itcmdb Generated
ITX-INGREDIENT-61E6DBAB7BCDITX-INGREDIENT-3F5585B9D5BF
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
Alog P
2
In Ch I
InChI=1S/C35H48N6O7/c1-6-21(4)30-35(48)40-28(17-23-10-8-7-9-11-23)34(47)38-26(16-20(2)3)33(46)39-27(18-24-12-14-25(42)15-13-24)32(45)37-22(5)31(44)36-19-29(43)41-30/h7-15,20-22,26-28,30,42H,6,16-19H2,1-5H3,(H,36,44)(H,37,45)(H,38,47)(H,39,46)(H,40,48)(H,41,43)/t21-,22+,26+,27+,28+,30+/m1/s1
Mol Wt
664.8040000000001
Smiles
c1(C([H])([H])[C@]2([H])N([H])C([C@@]([H])(N([H])C(=O)[C@]([H])(C([H])([H])c3c([H])c([H])c([H])c([H])c3[H])N([H])C(=O)[C@]([H])([C@@]([H])(C([H])([H])C([H])([H])[H])C([H])([H])[H])N([H])C(=O)C([H])([H
])N([H])C(=O)[C@]([H])(C([H])([H])[H])N([H])C2=O)C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])=O)c([H])c([H])c(O[H])c([H])c1[H]
37 Flag
37
C Count
35
Mol Log P
0.8433000000000066
N Count
6
O Count
7
P Count
0
S Count
0
Version
v1,v2
In Ch Ikey
XSRPBBXFWVVZRV-UXLLXDSKSA-N
Ob Score
10.1210.12022110.12022108
Suppress
0
Tcm Name
银柴胡
Mol2 Path
/TCM_database/2.清热药(64-64)/5.清虚热药(5-5)/银柴胡/structure/dichotomin J.mol2
Num Hdonors
7
Tcm Name En
Stellaria dichotoma
Level1 Name
2.清热药(64-64)
Level2 Name
5.清虚热药(5-5)
Num H Donors
7
Drug Likeness
0.217
Num Hacceptors
7
Level1 Name En
heat-clearing medicinal
Level2 Name En
deficiency heatclearing medicinal
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)N[C@H](C(=O)NCC(=O)N1)C)CC2=CC=C(C=C2)O)CC(C)C)CC3=CC=CC=C3
Molecule Weight
664.89
Num H Acceptors
7
Canonical Smiles
CCC(C)C1C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NCC(=O)N1)C)CC2=CC=C(C=C2)O)CC(C)C)CC3=CC=CC=C3
Herb Alias Names
DICHOTOMIN JCHEMBL500232Cyclo(gly-ile-phe-leu-tyr-ala)
Molecular Weight
664.360
Molecular Volume
449
Molecular Weight
664.89
Molecular Formula
C35H48N6O7
Molecular Formula
C35H48N6O7
Molecular Formula
C35H48N6O7
Num Rotatable Bonds
8
Num Rotatable Bonds
8
Molecular Polar Surface Area
195
Fda Maximum Daily Dose (Fdamdd)
0.880
Quantitative Estimate Of Drug Likeness（Qed）
0.217