ITCMDBv1
IngredientID 9688

Adiantifoline

C42H50N2O9

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Relationship Network

Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.

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Herb: 3Ingredient: 1Target: 1Links: 5
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
9688
Core Entity Id
13936
Source Entity Count
1
Preferred Name
Adiantifoline
Name En
Pubchem Id
167937
Smiles Canonical
CN1CCC2=C3C1CC4=CC(=C(C=C4C3=C(C(=C2OC)OC)OC)OC)OC5=CC(=C(C=C5CC6C7=CC(=C(C=C7CCN6C)OC)OC)OC)OC
Molecular Formula
C42H50N2O9
Molecular Weight
726.8670
Inchikey
UEKRHVIBSZVFQN-KYJUHHDHSA-N
Inchi
InChI=1S/C42H50N2O9/c1-43-13-11-23-17-32(45-3)34(47-5)20-27(23)29(43)16-25-19-33(46-4)36(49-7)22-31(25)53-37-18-24-15-30-38-26(12-14-44(30)2)40(50-8)42(52-10)41(51-9)39(38)28(24)21-35(37)48-6/h17-22,29-30H,11-16H2,1-10H3/t29-,30-/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)OC)OC)OC
Cas Id
24314-87-2
Ob Score
22.9758
Mol Logp
7.0715
Num H Donors
0
Num H Acceptors
11
Num Rotatable Bonds
12
Drug Likeness
0.1500
Polar Surface Area
Molecular Volume
Alogp

Names

Preferred names, aliases, and source labels retained in the final schema.

Name
Adiantifoline
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Adiantifoline
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Adiantifoline
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Adiantifoline
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Adiantifoline
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(6aS)-9-[2-[[(1S)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-4,5-dimethoxyphenoxy]-1,2,3,10-tetramethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline
Role
alias
Source
itcmdb_public
Preferred
No
Name
(6aS)-9-[2-[[(1S)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-4,5-dimethoxyphenoxy]-1,2,3,10-tetramethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline
Role
alias
Source
HERB_v2
Preferred
No
Name
20823-96-5
Role
alias
Source
HERB_v2
Preferred
No
Name
20823-96-5
Role
alias
Source
TCMBank
Preferred
No
Name
20823-96-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
24314-87-2
Role
alias
Source
TCMBank
Preferred
No
Name
4H-Dibenzo(de,g)quinoline, 9-(4,5-dimethoxy-2-((1,2,3,4-tetrahydro-6,7-dimethoxy-2-methyl-1-isoquinolinyl)methyl)phenoxy)-5,6,6a,7-tetrahydro-1,2,3,10-tetramethoxy-6-methyl-, (S-(R*,R*))-
Role
alias
Source
TCMBank
Preferred
No
Name
4H-Dibenzo(de,g)quinoline, 9-(4,5-dimethoxy-2-((1,2,3,4-tetrahydro-6,7-dimethoxy-2-methyl-1-isoquinolinyl)methyl)phenoxy)-5,6,6a,7-tetrahydro-1,2,3,10-tetramethoxy-6-methyl-, (S-(R*,R*))-
Role
alias
Source
HERB_v2
Preferred
No
Name
4H-Dibenzo(de,g)quinoline, 9-(4,5-dimethoxy-2-((1,2,3,4-tetrahydro-6,7-dimethoxy-2-methyl-1-isoquinolinyl)methyl)phenoxy)-5,6,6a,7-tetrahydro-1,2,3,10-tetramethoxy-6-methyl-, (S-(R*,R*))-
Role
alias
Source
itcmdb_public
Preferred
No
Name
AC1L50VT
Role
alias
Source
itcmdb_public
Preferred
No
Name
AC1L50VT
Role
alias
Source
HERB_v2
Preferred
No
Name
AC1Q56ML
Role
alias
Source
itcmdb_public
Preferred
No
Name
AC1Q56ML
Role
alias
Source
HERB_v2
Preferred
No
Name
C09323
Role
alias
Source
TCMBank
Preferred
No
Name
DTXSID30174940
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID30174940
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC 146267
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC 146267
Role
alias
Source
itcmdb_public
Preferred
No
Name
adiantifoline
Role
alias
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

(6aS)-9-[2-[[(1S)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-4,5-dimethoxyphenoxy]-1,2,3,10-tetramethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline20823-96-524314-87-24H-Dibenzo(de,g)quinoline, 9-(4,5-dimethoxy-2-((1,2,3,4-tetrahydro-6,7-dimethoxy-2-methyl-1-isoquinolinyl)methyl)phenoxy)-5,6,6a,7-tetrahydro-1,2,3,10-tetramethoxy-6-methyl-, (S-(R*,R*))-AC1L50VTAC1Q56MLC09323DTXSID30174940NSC 146267

Cross References

Trusted external identifiers retained for this final record.

Cas
24314-87-2
Herb
HBIN014717
Tcmid
631
Tcmsp
MOL008785
Sym Map
SMIT10008
Tcm Id
243937146
Pub Chem
167937
Tcmbank
TCMBANKIN009229
Etcm Ingredient
Adiantifoline
Itcmdb Generated
ITX-INGREDIENT-09EA1AD7C524

Attributes

Merged source attributes and domain-specific metadata.

Type
Other ingredients
In Ch I
InChI=1S/C42H50N2O9/c1-43-13-11-23-17-32(45-3)34(47-5)20-27(23)29(43)16-25-19-33(46-4)36(49-7)22-31(25)53-37-18-24-15-30-38-26(12-14-44(30)2)40(50-8)42(52-10)41(51-9)39(38)28(24)21-35(37)48-6/h17-22,29-30H,11-16H2,1-10H3/t29-,30-/m0/s1
Mol Wt
726.8670000000001
Cas Id
24314-87-2
Smiles
CN1CCC2=C3C1CC4=CC(=C(C=C4C3=C(C(=C2OC)OC)OC)OC)OC5=CC(=C(C=C5CC6C7=CC(=C(C=C7CCN6C)OC)OC)OC)OC
Mol Log P
7.071500000000008
Version
v1,v2
In Ch Ikey
UEKRHVIBSZVFQN-KYJUHHDHSA-N
Ob Score
22.97576622.9757660322.976
Suppress
0
Num Hdonors
0
Drug Likeness
0.15
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)OC)OC)OC
Molecule Weight
726.94
Canonical Smiles
CN1CCC2=C3C1CC4=CC(=C(C=C4C3=C(C(=C2OC)OC)OC)OC)OC5=CC(=C(C=C5CC6C7=CC(=C(C=C7CCN6C)OC)OC)OC)OC
Herb Alias Names
20823-96-5DTXSID30174940NSC 146267(6aS)-9-[2-[[(1S)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-4,5-dimethoxyphenoxy]-1,2,3,10-tetramethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline4H-Dibenzo(de,g)quinoline, 9-(4,5-dimethoxy-2-((1,2,3,4-tetrahydro-6,7-dimethoxy-2-methyl-1-isoquinolinyl)methyl)phenoxy)-5,6,6a,7-tetrahydro-1,2,3,10-tetramethoxy-6-methyl-, (S-(R*,R*))-(6aS)-9-[2-[[(1S)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-4,5-dimethoxy-phenoxy]-1,2,3,10-tetramethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolineAC1L50VTAC1Q56ML(6aS)-9-(2-(((1S)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)methyl)-4,5-dimethoxy-phenoxy)-1,2,3,10-tetramethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo(de,g)quinoline
Molecular Weight
726.350
Molecular Weight
726.85
Molecular Formula
C42H50N2O9
Molecular Formula
C42H50N2O9
Molecular Formula
C42H50N2O9
Num Rotatable Bonds
12
Fda Maximum Daily Dose (Fdamdd)
0.933
Quantitative Estimate Of Drug Likeness（Qed）
0.150