Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 3Ingredient: 1Target: 3Links: 9
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 34455
- Core Entity Id
- 41494
- Source Entity Count
- 1
- Preferred Name
- Takatonine
- Name En
- Pubchem Id
- 5321605
- Smiles Canonical
- C[N+]1=C(C2=C(C(=C(C=C2C=C1)OC)OC)OC)CC3=CC=C(C=C3)OC
- Molecular Formula
- C21H24NO4+
- Molecular Weight
- 354.4260
- Inchikey
- AZGCZIGARDCCNC-UHFFFAOYSA-N
- Inchi
- InChI=1S/C21H24NO4/c1-22-11-10-15-13-18(24-3)20(25-4)21(26-5)19(15)17(22)12-14-6-8-16(23-2)9-7-14/h6-11,13H,12H2,1-5H3/q+1
- Isomeric Smiles
- C[N+]1=C(C2=C(C(=C(C=C2C=C1)OC)OC)OC)CC3=CC=C(C=C3)OC
- Cas Id
- Ob Score
- Mol Logp
- 3.2895
- Num H Donors
- 0
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 6
- Drug Likeness
- 0.6370
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Takatonine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Takatonine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Takatonine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
takatonine
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN045432
Npass
NPC144695
Tcmid
20633
Pub Chem
5321605
Tcmbank
TCMBANKIN000735
Etcm Ingredient
Takatonine
Itcmdb Generated
ITX-INGREDIENT-6A0965BF0A71
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C21H24NO4/c1-22-11-10-15-13-18(24-3)20(25-4)21(26-5)19(15)17(22)12-14-6-8-16(23-2)9-7-14/h6-11,13H,12H2,1-5H3/q+1
Mol Wt
354.426
Smiles
C[N+]1=C(C2=C(C(=C(C=C2C=C1)OC)OC)OC)CC3=CC=C(C=C3)OC
Mol Log P
3.289500000000001
In Ch Ikey
AZGCZIGARDCCNC-UHFFFAOYSA-N
Num Hdonors
0
Drug Likeness
0.637
Num Hacceptors
4
Isomeric Smiles
C[N+]1=C(C2=C(C(=C(C=C2C=C1)OC)OC)OC)CC3=CC=C(C=C3)OC
Canonical Smiles
C[N+]1=C(C2=C(C(=C(C=C2C=C1)OC)OC)OC)CC3=CC=C(C=C3)OC
Molecular Weight
354.170
Molecular Formula
C21H24NO4+
Molecular Formula
C21H24NO4+
Molecular Formula
C21H24NO4+
Num Rotatable Bonds
6
Fda Maximum Daily Dose (Fdamdd)
0.122
Quantitative Estimate Of Drug Likeness（Qed）
0.637