Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 5Ingredient: 1Links: 5
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 35102
- Core Entity Id
- 42203
- Source Entity Count
- 1
- Preferred Name
- Thalisopine
- Name En
- Pubchem Id
- 179390
- Smiles Canonical
- CN1CCC2=CC(=C3C=C2C1CC4=CC(=C(C=C4)OC)OC5=CC=C(CC6C7=C(CCN6C)C(=C(C(=C7O3)OC)OC)O)C=C5)OC
- Molecular Formula
- C38H42N2O7
- Molecular Weight
- 638.7610
- Inchikey
- QAFGBLDGRLFICB-VMPREFPWSA-N
- Inchi
- InChI=1S/C38H42N2O7/c1-39-15-13-24-20-31(43-4)33-21-27(24)28(39)18-23-9-12-30(42-3)32(19-23)46-25-10-7-22(8-11-25)17-29-34-26(14-16-40(29)2)35(41)37(44-5)38(45-6)36(34)47-33/h7-12,19-21,28-29,41H,13-18H2,1-6H3/t28-,29-/m0/s1
- Isomeric Smiles
- CN1CCC2=CC(=C3C=C2[C@@H]1CC4=CC(=C(C=C4)OC)OC5=CC=C(C[C@H]6C7=C(CCN6C)C(=C(C(=C7O3)OC)OC)O)C=C5)OC
- Cas Id
- 22226-72-8
- Ob Score
- 28.5130
- Mol Logp
- 6.8680
- Num H Donors
- 1
- Num H Acceptors
- 9
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.2580
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Thalisopine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Thalisopine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Thalisopine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Thalisopine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Thalisopine
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
(-)-Thaligosine
Role
alias
Source
HERB_v2
Preferred
No
Name
(-)-Thaligosine
Role
alias
Source
itcmdb_public
Preferred
No
Name
22226-72-8
Role
alias
Source
HERB_v2
Preferred
No
Name
22226-72-8
Role
alias
Source
TCMBank
Preferred
No
Name
22226-72-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
AC1MWBNQ
Role
alias
Source
TCMBank
Preferred
No
Name
CHEMBL443881
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL443881
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID20176771
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID20176771
Role
alias
Source
HERB_v2
Preferred
No
Name
STOCK1N-42319
Role
alias
Source
TCMBank
Preferred
No
Name
Talysopine
Role
alias
Source
HERB_v2
Preferred
No
Name
Talysopine
Role
alias
Source
itcmdb_public
Preferred
No
Name
Thalisopidine methyl ether
Role
alias
Source
itcmdb_public
Preferred
No
Name
Thalisopidine methyl ether
Role
alias
Source
HERB_v2
Preferred
No
Name
thalisopine
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(-)-Thaligosine22226-72-8AC1MWBNQCHEMBL443881DTXSID20176771STOCK1N-42319TalysopineThalisopidine methyl ether
Cross References
Trusted external identifiers retained for this final record.
Cas
22226-72-8
Herb
HBIN046212
Npass
NPC116465
Tcmid
21247
Tcmsp
MOL008820
Sym Map
SMIT10042SMIT17930
Tcm Id
24025511
Pub Chem
179390
Tcmbank
TCMBANKIN013026
Etcm Ingredient
Thalisopine
Itcmdb Generated
ITX-INGREDIENT-041446213219
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C38H42N2O7/c1-39-15-13-24-20-31(43-4)33-21-27(24)28(39)18-23-9-12-30(42-3)32(19-23)46-25-10-7-22(8-11-25)17-29-34-26(14-16-40(29)2)35(41)37(44-5)38(45-6)36(34)47-33/h7-12,19-21,28-29,41H,13-18H2,1-6H3/t28-,29-/m0/s1
Mol Wt
638.7610000000004
Cas Id
22226-72-8
Smiles
CN1CCC2=CC(=C3C=C2C1CC4=CC(=C(C=C4)OC)OC5=CC=C(CC6C7=C(CCN6C)C(=C(C(=C7O3)OC)OC)O)C=C5)OC
Mol Log P
6.868000000000009
Version
v1,v2
In Ch Ikey
QAFGBLDGRLFICB-VMPREFPWSA-N
Ob Score
28.51328.51346528.51346522
Suppress
1
Num Hdonors
1
Drug Likeness
0.258
Num Hacceptors
9
Isomeric Smiles
CN1CCC2=CC(=C3C=C2[C@@H]1CC4=CC(=C(C=C4)OC)OC5=CC=C(C[C@H]6C7=C(CCN6C)C(=C(C(=C7O3)OC)OC)O)C=C5)OC
Molecule Weight
638.82
Canonical Smiles
CN1CCC2=CC(=C3C=C2C1CC4=CC(=C(C=C4)OC)OC5=CC=C(CC6C7=C(CCN6C)C(=C(C(=C7O3)OC)OC)O)C=C5)OC
Herb Alias Names
Talysopine(-)-Thaligosine22226-72-8Thalisopidine methyl etherthaligosineCHEMBL443881DTXSID20176771
Molecular Weight
638.300
Molecular Weight
638.75
Molecular Formula
C38H42N2O7
Molecular Formula
C38H42N2O7
Molecular Formula
C38H42N2O7
Num Rotatable Bonds
4
Link Ingredient Id
10042.0
Fda Maximum Daily Dose (Fdamdd)
0.953
Quantitative Estimate Of Drug Likeness（Qed）
0.258