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
- 35055
- Core Entity Id
- 42150
- Source Entity Count
- 1
- Preferred Name
- Thaliadanine
- Name En
- Pubchem Id
- 181119
- Smiles Canonical
- CN1CCC2=C3C1CC4=CC(=C(C=C4C3=C(C(=C2OC)OC)OC)OC)OC5=CC(=C(C=C5CC6C7=CC(=C(C=C7CCN6C)OC)O)OC)OC
- Molecular Formula
- C41H48N2O9
- Molecular Weight
- 712.8400
- Inchikey
- HSYATSIKOGRUDZ-VMPREFPWSA-N
- Inchi
- InChI=1S/C41H48N2O9/c1-42-12-10-22-16-32(45-3)30(44)19-26(22)28(42)15-24-18-33(46-4)35(48-6)21-31(24)52-36-17-23-14-29-37-25(11-13-43(29)2)39(49-7)41(51-9)40(50-8)38(37)27(23)20-34(36)47-5/h16-21,28-29,44H,10-15H2,1-9H3/t28-,29-/m0/s1
- Isomeric Smiles
- CN1CCC2=C3[C@@H]1CC4=CC(=C(C=C4C3=C(C(=C2OC)OC)OC)OC)OC5=CC(=C(C=C5C[C@H]6C7=CC(=C(C=C7CCN6C)OC)O)OC)OC
- Cas Id
- Ob Score
- Mol Logp
- 6.7685
- Num H Donors
- 1
- Num H Acceptors
- 11
- Num Rotatable Bonds
- 11
- Drug Likeness
- 0.1780
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Thaliadanine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Thaliadanine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Thaliadanine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
thaliadanine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
1-({4,5-Dimethoxy-2-[(1,2,3,10-tetramethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-9-yl)oxy]phenyl}methyl)-6-methoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-7-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
1-({4,5-Dimethoxy-2-[(1,2,3,10-tetramethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-9-yl)oxy]phenyl}methyl)-6-methoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-7-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
31199-54-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
31199-54-9
Role
alias
Source
HERB_v2
Preferred
No
Name
Codamine, 6'-((1,2,3,10-tetramethoxy-6aalpha-aporphin-9-yl)oxy)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Codamine, 6'-((1,2,3,10-tetramethoxy-6aalpha-aporphin-9-yl)oxy)-
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID20953286
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID20953286
Role
alias
Source
itcmdb_public
Preferred
No
Name
O-Demethyladiantifoline
Role
alias
Source
HERB_v2
Preferred
No
Name
O-Demethyladiantifoline
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
1-({4,5-Dimethoxy-2-[(1,2,3,10-tetramethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-9-yl)oxy]phenyl}methyl)-6-methoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-7-ol31199-54-9Codamine, 6'-((1,2,3,10-tetramethoxy-6aalpha-aporphin-9-yl)oxy)-DTXSID20953286O-Demethyladiantifoline
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN046162
Npass
NPC229616
Tcmid
21221
Tcm Id
24016524
Pub Chem
181119
Tcmbank
TCMBANKIN011349
Etcm Ingredient
Thaliadanine
Itcmdb Generated
ITX-INGREDIENT-F43EE25452B6
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C41H48N2O9/c1-42-12-10-22-16-32(45-3)30(44)19-26(22)28(42)15-24-18-33(46-4)35(48-6)21-31(24)52-36-17-23-14-29-37-25(11-13-43(29)2)39(49-7)41(51-9)40(50-8)38(37)27(23)20-34(36)47-5/h16-21,28-29,44H,10-15H2,1-9H3/t28-,29-/m0/s1
Mol Wt
712.8400000000001
Smiles
CN1CCC2=C3C1CC4=CC(=C(C=C4C3=C(C(=C2OC)OC)OC)OC)OC5=CC(=C(C=C5CC6C7=CC(=C(C=C7CCN6C)OC)O)OC)OC
Mol Log P
6.768500000000008
In Ch Ikey
HSYATSIKOGRUDZ-VMPREFPWSA-N
Num Hdonors
1
Drug Likeness
0.178
Num Hacceptors
11
Isomeric Smiles
CN1CCC2=C3[C@@H]1CC4=CC(=C(C=C4C3=C(C(=C2OC)OC)OC)OC)OC5=CC(=C(C=C5C[C@H]6C7=CC(=C(C=C7CCN6C)OC)O)OC)OC
Canonical Smiles
CN1CCC2=C3C1CC4=CC(=C(C=C4C3=C(C(=C2OC)OC)OC)OC)OC5=CC(=C(C=C5CC6C7=CC(=C(C=C7CCN6C)OC)O)OC)OC
Herb Alias Names
31199-54-9O-DemethyladiantifolineDTXSID20953286Codamine, 6'-((1,2,3,10-tetramethoxy-6aalpha-aporphin-9-yl)oxy)-1-({4,5-Dimethoxy-2-[(1,2,3,10-tetramethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-9-yl)oxy]phenyl}methyl)-6-methoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-7-ol
Molecular Weight
712.340
Molecular Weight
712.8 g/mol
Molecular Formula
C41H48N2O9
Molecular Formula
C41H48N2O9
Molecular Formula
C41H48N2O9
Num Rotatable Bonds
11
Fda Maximum Daily Dose (Fdamdd)
0.946
Quantitative Estimate Of Drug Likeness（Qed）
0.178