Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 7Ingredient: 1Target: 5Links: 13
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 23114
- Core Entity Id
- 28880
- Source Entity Count
- 1
- Preferred Name
- Itraconazole
- Name En
- Pubchem Id
- 14179008
- Smiles Canonical
- CCC(C)N1C(=O)N(C=N1)C2=CC=C(C=C2)N3CCN(CC3)C4=CC=C(C=C4)OCC5COC(O5)(CN6C=NC=N6)C7=C(C=C(C=C7)Cl)Cl
- Molecular Formula
- C35H38Cl2N8O4
- Molecular Weight
- 705.6470
- Inchikey
- VHVPQPYKVGDNFY-ZPGVKDDISA-N
- Inchi
- InChI=1S/C35H38Cl2N8O4/c1-3-25(2)45-34(46)44(24-40-45)29-7-5-27(6-8-29)41-14-16-42(17-15-41)28-9-11-30(12-10-28)47-19-31-20-48-35(49-31,21-43-23-38-22-39-43)32-13-4-26(36)18-33(32)37/h4-13,18,22-25,31H,3,14-17,19-21H2,1-2H3/t25?,31-,35-/m0/s1
- Isomeric Smiles
- CCC(C)N1C(=O)N(C=N1)C2=CC=C(C=C2)N3CCN(CC3)C4=CC=C(C=C4)OC[C@H]5CO[C@](O5)(CN6C=NC=N6)C7=C(C=C(C=C7)Cl)Cl
- Cas Id
- Ob Score
- 36.6670
- Mol Logp
- 5.5773
- Num H Donors
- 0
- Num H Acceptors
- 12
- Num Rotatable Bonds
- 11
- Drug Likeness
- 0.1740
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Itraconazole
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Itraconazole
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Itraconazole
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Itraconazole
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Itraconazole
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Itraconazole
Role
preferred
Source
TCMBank
Preferred
Yes
Name
84625-61-6
Role
alias
Source
HERB_v2
Preferred
No
Name
84625-61-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
873066-43-4
Role
alias
Source
HERB_v2
Preferred
No
Name
873066-43-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
ITCZ
Role
alias
Source
itcmdb_public
Preferred
No
Name
ITCZ
Role
alias
Source
HERB_v2
Preferred
No
Name
Itraconazol
Role
alias
Source
HERB_v2
Preferred
No
Name
Itraconazol
Role
alias
Source
itcmdb_public
Preferred
No
Name
Itrizole
Role
alias
Source
HERB_v2
Preferred
No
Name
Itrizole
Role
alias
Source
itcmdb_public
Preferred
No
Name
Itrizole (TN)
Role
alias
Source
itcmdb_public
Preferred
No
Name
Itrizole (TN)
Role
alias
Source
HERB_v2
Preferred
No
Name
Oriconazole
Role
alias
Source
HERB_v2
Preferred
No
Name
Oriconazole
Role
alias
Source
itcmdb_public
Preferred
No
Name
Sporanox
Role
alias
Source
HERB_v2
Preferred
No
Name
Sporanox
Role
alias
Source
itcmdb_public
Preferred
No
Name
Sporanox (TN)
Role
alias
Source
HERB_v2
Preferred
No
Name
Sporanox (TN)
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
84625-61-6873066-43-4ITCZItraconazolItrizoleItrizole (TN)OriconazoleSporanoxSporanox (TN)
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN031380
Tcmsp
MOL006346
Sym Map
SMIT07987
Pub Chem
1417900814179013379345039617552836917738
Tcmbank
TCMBANKIN023592
Etcm Ingredient
Itraconazole
Itcmdb Generated
ITX-INGREDIENT-282CB2CA17FB
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C35H38Cl2N8O4/c1-3-25(2)45-34(46)44(24-40-45)29-7-5-27(6-8-29)41-14-16-42(17-15-41)28-9-11-30(12-10-28)47-19-31-20-48-35(49-31,21-43-23-38-22-39-43)32-13-4-26(36)18-33(32)37/h4-13,18,22-25,31H,3,14-17,19-21H2,1-2H3/t25?,31-,35-/m0/s1
Mol Wt
705.6470000000003
Smiles
CCC(C)N1C(=O)N(C=N1)C2=CC=C(C=C2)N3CCN(CC3)C4=CC=C(C=C4)OCC5COC(O5)(CN6C=NC=N6)C7=C(C=C(C=C7)Cl)Cl
Mol Log P
5.577300000000005
Version
v1,v2
In Ch Ikey
VHVPQPYKVGDNFY-ZPGVKDDISA-N
Ob Score
36.66736.6673936.66739019
Suppress
0
Num Hdonors
0
Drug Likeness
0.174
Num Hacceptors
12
Isomeric Smiles
CCC(C)N1C(=O)N(C=N1)C2=CC=C(C=C2)N3CCN(CC3)C4=CC=C(C=C4)OC[C@H]5CO[C@](O5)(CN6C=NC=N6)C7=C(C=C(C=C7)Cl)Cl
Molecule Weight
705.71
Canonical Smiles
CCC(C)N1C(=O)N(C=N1)C2=CC=C(C=C2)N3CCN(CC3)C4=CC=C(C=C4)OCC5COC(O5)(CN6C=NC=N6)C7=C(C=C(C=C7)Cl)Cl
Herb Alias Names
Sporanox84625-61-6OriconazoleItraconazolItrizoleItrizole (TN)Sporanox (TN)ITCZ873066-43-4
Molecular Weight
704.240
Molecular Weight
710.7 g/mol
Molecular Formula
C35H38Cl2N8O4
Molecular Formula
C35H38Cl2N8O4
Molecular Formula
C35H38Cl2N8O4
Num Rotatable Bonds
11
Fda Maximum Daily Dose (Fdamdd)
0.373
Quantitative Estimate Of Drug Likeness（Qed）
0.174