ITCMDBv1
IngredientID 25941

Methoxyadiantifoline

C43H52N2O10

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Herb: 4Ingredient: 1Links: 4
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
25941
Core Entity Id
32026
Source Entity Count
1
Preferred Name
Methoxyadiantifoline
Name En
Pubchem Id
3082725
Smiles Canonical
C([H])([H])([H])Oc1c(OC([H])([H])[H])c2c([C@]([H])(C([H])([H])c(c([H])c(Oc3c([H])c(OC([H])([H])[H])c(OC([H])([H])[H])c([H])c3C([H])([H])[C@]([H])(N(C([H])([H])[H])C([H])([H])C4([H])[H])c(c([H])c(OC([H ])([H])[H])c(OC([H])([H])[H])c5OC([H])([H])[H])c45)c(OC([H])([H])[H])c6[H])c67)N(C([H])([H])[H])C([H])([H])C2([H])[H])c7c1OC([H])([H])[H]
Molecular Formula
C43H52N2O10
Molecular Weight
756.8930
Inchikey
NMCGVMFQTRAOOV-KYJUHHDHSA-N
Inchi
InChI=1S/C43H52N2O10/c1-44-14-12-25-28(21-36(49-6)41(52-9)39(25)50-7)29(44)17-24-19-32(46-3)34(48-5)22-31(24)55-35-18-23-16-30-37-26(13-15-45(30)2)40(51-8)43(54-11)42(53-10)38(37)27(23)20-33(35)47-4/h18-22,29-30H,12-17H2,1-11H3/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)OC
Cas Id
115452-09-0
Ob Score
20.6476
Mol Logp
7.0801
Num H Donors
0
Num H Acceptors
12
Num Rotatable Bonds
13
Drug Likeness
0.1400
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
4H-Dibenzo(De,G)Quinoline, 9-(4,5-Dimethoxy-2-((1,2,3,4-Tetrahydro-5,6,7-Trimethoxy-2-Methyl-1-Isoquinolinyl)Methyl)Phenoxy)-5,6,6A,7-Tetrahydro-1,2,3,10-Tetramethoxy-6-Methyl-, (S-(R*,R*))-
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
4H-Dibenzo(De,G)Quinoline, 9-(4,5-Dimethoxy-2-((1,2,3,4-Tetrahydro-5,6,7-Trimethoxy-2-Methyl-1-Isoquinolinyl)Methyl)Phenoxy)-5,6,6A,7-Tetrahydro-1,2,3,10-Tetramethoxy-6-Methyl-, (S-(R*,R*))-
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
4H-Dibenzo(de,g)quinoline, 9-(4,5-dimethoxy-2-((1,2,3,4-tetrahydro-5,6,7-trimethoxy-2-methyl-1-isoquinolinyl)methyl)phenoxy)-5,6,6a,7-tetrahydro-1,2,3,10-tetramethoxy-6-methyl-, (S-(R*,R*))-
Role
preferred
Source
TCMBank
Preferred
Yes
Name
4h-dibenzo(de,g)quinoline,9-(4,5-dimethoxy-2-((1,2,3,4-tetrahydro-5,6,7-trimethoxy-2-methyl-1-isoquinolinyl)methyl)phenoxy)-5,6,6a,7-tetrahydro-1,2,3,10-tetramethoxy-6-methyl-,(s-(r*,r*))-
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
4h-dibenzo(de,g)quinoline,9-(4,5-dimethoxy-2-((1,2,3,4-tetrahydro-5,6,7-trimethoxy-2-methyl-1-isoquinolinyl)methyl)phenoxy)-5,6,6a,7-tetrahydro-1,2,3,10-tetramethoxy-6-methyl-,(s-(r*,r*))-
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Methoxyadiantifoline
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Methoxyadiantifoline
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Methoxyadiantifoline
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Methoxyadiantifoline
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Methoxyadiantifoline
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
峨嵋唐松草;香唐松草
Role
TCM_name
Source
TCMBank
Preferred
No
Name
E MEI TANG SONG CAO;XIANG TANG SONG CAO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Omei Meadowrue;Tibetan Meadowrue
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(6aS)-9-[4,5-dimethoxy-2-[[(1S)-5,6,7-trimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]phenoxy]-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
(6aS)-9-[4,5-dimethoxy-2-[[(1S)-5,6,7-trimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]phenoxy]-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
115452-09-0
Role
alias
Source
HERB_v2
Preferred
No
Name
115452-09-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
4H-Dibenzo(de,g)quinoline, 9-(4,5-dimethoxy-2-((1,2,3,4-tetrahydro-5,6,7-trimethoxy-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-5,6,7-trimethoxy-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
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-, monomethoxy deriv., (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-, monomethoxy deriv., (S(R*.R*))-
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS040763164
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS040763164
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXCID4073596
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXCID4073596
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID80151105
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID80151105
Role
alias
Source
itcmdb_public
Preferred
No
Name
F92887
Role
alias
Source
itcmdb_public
Preferred
No
Name
F92887
Role
alias
Source
HERB_v2
Preferred
No
Name
Methoxyadiantifoline
Role
alias
Source
itcmdb_public
Preferred
No
Name
Methoxyadiantifoline
Role
alias
Source
HERB_v2
Preferred
No

Aliases

Additional names normalized into the restored final schema.

4H-Dibenzo(De,G)Quinoline, 9-(4,5-Dimethoxy-2-((1,2,3,4-Tetrahydro-5,6,7-Trimethoxy-2-Methyl-1-Isoquinolinyl)Methyl)Phenoxy)-5,6,6A,7-Tetrahydro-1,2,3,10-Tetramethoxy-6-Methyl-, (S-(R*,R*))-4h-dibenzo(de,g)quinoline,9-(4,5-dimethoxy-2-((1,2,3,4-tetrahydro-5,6,7-trimethoxy-2-methyl-1-isoquinolinyl)methyl)phenoxy)-5,6,6a,7-tetrahydro-1,2,3,10-tetramethoxy-6-methyl-,(s-(r*,r*))-峨嵋唐松草;香唐松草E MEI TANG SONG CAO;XIANG TANG SONG CAOOmei Meadowrue;Tibetan Meadowrue(6aS)-9-[4,5-dimethoxy-2-[[(1S)-5,6,7-trimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]phenoxy]-1,2,3,10-tetramethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline115452-09-04H-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-, monomethoxy deriv., (S(R*.R*))-AKOS040763164DTXCID4073596DTXSID80151105F92887

Cross References

Trusted external identifiers retained for this final record.

Cas
115452-09-0
Herb
HBIN010413HBIN034845
Npass
NPC85508
Tcmid
13829
Tcmsp
MOL004128
Sym Map
SMIT06098SMIT16479
Pub Chem
3082725
Tcmbank
TCMBANKIN056509TCMBANKIN061318
Etcm Ingredient
Methoxyadiantifoline
Itcmdb Generated
ITX-INGREDIENT-14273208C10BITX-INGREDIENT-7F47277937E1ITX-INGREDIENT-CD2EAE22893C

Attributes

Merged source attributes and domain-specific metadata.

Type
Other ingredients
In Ch I
InChI=1S/C43H52N2O10/c1-44-14-12-25-28(21-36(49-6)41(52-9)39(25)50-7)29(44)17-24-19-32(46-3)34(48-5)22-31(24)55-35-18-23-16-30-37-26(13-15-45(30)2)40(51-8)43(54-11)42(53-10)38(37)27(23)20-33(35)47-4/h18-22,29-30H,12-17H2,1-11H3/t29-,30-/m0/s1
Mol Wt
756.893
Cas Id
115452-09-0
Smiles
C([H])([H])([H])Oc1c(OC([H])([H])[H])c2c([C@]([H])(C([H])([H])c(c([H])c(Oc3c([H])c(OC([H])([H])[H])c(OC([H])([H])[H])c([H])c3C([H])([H])[C@]([H])(N(C([H])([H])[H])C([H])([H])C4([H])[H])c(c([H])c(OC([H ])([H])[H])c(OC([H])([H])[H])c5OC([H])([H])[H])c45)c(OC([H])([H])[H])c6[H])c67)N(C([H])([H])[H])C([H])([H])C2([H])[H])c7c1OC([H])([H])[H]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)OC
Mol Log P
7.080100000000009
Version
v1,v2
In Ch Ikey
NMCGVMFQTRAOOV-KYJUHHDHSA-N
Ob Score
20.6476220.6476200620.648
Suppress
0
Tcm Name
峨嵋唐松草;香唐松草
Tcm Name2
E MEI TANG SONG CAO;XIANG TANG SONG CAO
Mol2 Path
/TCM_database/2003_3d_all/5352.mol2
Reference
9901477
Num Hdonors
0
Tcm Name En
Omei Meadowrue;Tibetan Meadowrue
Drug Likeness
0.14
Num Hacceptors
12
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)OC
Molecule Weight
756.97
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)OC
Herb Alias Names
Methoxyadiantifoline115452-09-0DTXSID80151105(6aS)-9-[4,5-dimethoxy-2-[[(1S)-5,6,7-trimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]phenoxy]-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-5,6,7-trimethoxy-2-methyl-1-isoquinolinyl)methyl)phenoxy)-5,6,6a,7-tetrahydro-1,2,3,10-tetramethoxy-6-methyl-, (S-(R*,R*))-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-, monomethoxy deriv., (S(R*.R*))-DTXCID4073596AKOS040763164F92887
Molecular Weight
756.360
Molecular Weight
756.9 g/mol
Molecular Formula
C43H52N2O10
Molecular Formula
C43H52N2O10
Molecular Formula
C43H52N2O10
Num Rotatable Bonds
13
Fda Maximum Daily Dose (Fdamdd)
0.987
Quantitative Estimate Of Drug Likeness（Qed）
0.140