Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 2Ingredient: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 21946
- Core Entity Id
- 27578
- Source Entity Count
- 1
- Preferred Name
- I-23
- Name En
- Pubchem Id
- 122504874
- Smiles Canonical
- CC(=CCOC1=C2C(=CC3=C1OC=C3)C=CC(=O)O2)CC4C=CC(=O)O4
- Molecular Formula
- C27H30ClF3N4O4S
- Molecular Weight
- 599.0750
- Inchikey
- NTCMOIYNQDPBAG-UHFFFAOYSA-N
- Inchi
- InChI=1S/C27H30ClF3N4O4S/c1-2-40(37,38)25-7-6-20(28)10-19(25)14-35-17-32-23-11-18(24(39-27(29,30)31)12-22(23)26(35)36)13-33-15-21(16-33)34-8-4-3-5-9-34/h6-7,10-12,17,21H,2-5,8-9,13-16H2,1H3
- Isomeric Smiles
- CCS(=O)(=O)C1=C(C=C(C=C1)Cl)CN2C=NC3=C(C2=O)C=C(C(=C3)CN4CC(C4)N5CCCCC5)OC(F)(F)F
- Cas Id
- Ob Score
- Mol Logp
- 4.4605
- Num H Donors
- 0
- Num H Acceptors
- 8
- Num Rotatable Bonds
- 8
- Drug Likeness
- 0.3780
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
I-23
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
I-23
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
I-23
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
I-23
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
i-23
Role
preferred
Source
TCMBank
Preferred
Yes
Name
BDBM401162
Role
alias
Source
HERB_v2
Preferred
No
Name
BDBM401162
Role
alias
Source
itcmdb_public
Preferred
No
Name
NTCMOIYNQDPBAG-UHFFFAOYSA-N
Role
alias
Source
HERB_v2
Preferred
No
Name
NTCMOIYNQDPBAG-UHFFFAOYSA-N
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL18035266
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL18035266
Role
alias
Source
HERB_v2
Preferred
No
Name
US10005739, Example 518
Role
alias
Source
itcmdb_public
Preferred
No
Name
US10005739, Example 518
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
BDBM401162NTCMOIYNQDPBAG-UHFFFAOYSA-NSCHEMBL18035266US10005739, Example 518
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN029903
Npass
NPC84524
Tcmid
10927
Sym Map
SMIT24564
Pub Chem
1225048745318396
Tcmbank
TCMBANKIN025138
Etcm Ingredient
I-23
Itcmdb Generated
ITX-INGREDIENT-41A88787E4B8ITX-INGREDIENT-FDA100BC40A8
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C27H30ClF3N4O4S/c1-2-40(37,38)25-7-6-20(28)10-19(25)14-35-17-32-23-11-18(24(39-27(29,30)31)12-22(23)26(35)36)13-33-15-21(16-33)34-8-4-3-5-9-34/h6-7,10-12,17,21H,2-5,8-9,13-16H2,1H3
Mol Wt
599.0750000000006
Smiles
CC(=CCOC1=C2C(=CC3=C1OC=C3)C=CC(=O)O2)CC4C=CC(=O)O4
Mol Log P
4.460500000000004
Version
v2
In Ch Ikey
NTCMOIYNQDPBAG-UHFFFAOYSA-N
Suppress
0
Num Hdonors
0
Drug Likeness
0.378
Num Hacceptors
8
Isomeric Smiles
CCS(=O)(=O)C1=C(C=C(C=C1)Cl)CN2C=NC3=C(C2=O)C=C(C(=C3)CN4CC(C4)N5CCCCC5)OC(F)(F)F
Canonical Smiles
CCS(=O)(=O)C1=C(C=C(C=C1)Cl)CN2C=NC3=C(C2=O)C=C(C(=C3)CN4CC(C4)N5CCCCC5)OC(F)(F)F
Herb Alias Names
US10005739, Example 518SCHEMBL18035266NTCMOIYNQDPBAG-UHFFFAOYSA-NBDBM401162
Molecular Weight
352.090
Molecular Weight
352.3 g/mol
Molecular Formula
C20H16O6
Molecular Formula
C20H16O6
Molecular Formula
C27H30ClF3N4O4S
Num Rotatable Bonds
8
Fda Maximum Daily Dose (Fdamdd)
0.227
Quantitative Estimate Of Drug Likeness（Qed）
0.423