Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 6Ingredient: 1Target: 10Links: 16
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 35114
- Core Entity Id
- 42216
- Source Entity Count
- 1
- Preferred Name
- Thalphenine
- Name En
- Pubchem Id
- 5321916
- Smiles Canonical
- C[N+]1(CCC2=CC(=C3C4=C2C1CC5=CC6=C(C(=C54)CO3)OCO6)OC)C
- Molecular Formula
- C21H22NO4+
- Molecular Weight
- 352.4100
- Inchikey
- CIRTUANNSSIDGZ-AWEZNQCLSA-N
- Inchi
- InChI=1S/C21H22NO4/c1-22(2)5-4-11-7-15(23-3)21-19-17-12(6-14(22)18(11)19)8-16-20(26-10-25-16)13(17)9-24-21/h7-8,14H,4-6,9-10H2,1-3H3/q+1/t14-/m0/s1
- Isomeric Smiles
- C[N+]1(CCC2=CC(=C3C4=C2[C@@H]1CC5=CC6=C(C(=C54)CO3)OCO6)OC)C
- Cas Id
- 39027-72-0
- Ob Score
- 0.4029
- Mol Logp
- 3.2130
- Num H Donors
- 0
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.7390
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
THALPHENINE
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
THALPHENINE
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Thalphenine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Thalphenine
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Thalphenine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
thalphenine
Role
alias
Source
TCMBank
Preferred
No
Cross References
Trusted external identifiers retained for this final record.
Cas
39027-72-0
Herb
HBIN046224
Npass
NPC99678
Tcmid
21250
Tcmsp
MOL006382
Sym Map
SMIT08017
Tcm Id
207632076420782207832078424028508
Pub Chem
5321916
Tcmbank
TCMBANKIN024677
Etcm Ingredient
THALPHENINE
Itcmdb Generated
ITX-INGREDIENT-B6688343780B
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C21H22NO4/c1-22(2)5-4-11-7-15(23-3)21-19-17-12(6-14(22)18(11)19)8-16-20(26-10-25-16)13(17)9-24-21/h7-8,14H,4-6,9-10H2,1-3H3/q+1/t14-/m0/s1
Mol Wt
352.4100000000001
Cas Id
39027-72-0
Smiles
C[N+]1(CCC2=CC(=C3C4=C2C1CC5=CC6=C(C(=C54)CO3)OCO6)OC)C
Mol Log P
3.213000000000001
Version
v1,v2
In Ch Ikey
CIRTUANNSSIDGZ-AWEZNQCLSA-N
Ob Score
0.4028560.4028561520.403
Suppress
0
Num Hdonors
0
Drug Likeness
0.739
Num Hacceptors
4
Isomeric Smiles
C[N+]1(CCC2=CC(=C3C4=C2[C@@H]1CC5=CC6=C(C(=C54)CO3)OCO6)OC)C
Molecule Weight
352.44
Canonical Smiles
C[N+]1(CCC2=CC(=C3C4=C2C1CC5=CC6=C(C(=C54)CO3)OCO6)OC)C
Molecular Weight
352.150
Molecular Weight
352.44
Molecular Formula
C21H22NO4+
Molecular Formula
C21H22NO4+
Num Rotatable Bonds
1
Fda Maximum Daily Dose (Fdamdd)
0.978
Quantitative Estimate Of Drug Likeness（Qed）
0.739