Relationship Network
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Herb: 11Ingredient: 1Target: 12Links: 23
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 24285
- Core Entity Id
- 30179
- Source Entity Count
- 1
- Preferred Name
- Litsoeine
- Name En
- Pubchem Id
- 267400
- Smiles Canonical
- COC1=C(C2=C3C(CC4=CC(=C(C=C42)OC)O)NCCC3=C1)OC
- Molecular Formula
- C19H21NO4
- Molecular Weight
- 327.3800
- Inchikey
- GVVXPMORGFYVOO-ZDUSSCGKSA-N
- Inchi
- InChI=1S/C19H21NO4/c1-22-15-9-12-11(7-14(15)21)6-13-17-10(4-5-20-13)8-16(23-2)19(24-3)18(12)17/h7-9,13,20-21H,4-6H2,1-3H3/t13-/m0/s1
- Isomeric Smiles
- COC1=C(C2=C3[C@H](CC4=CC(=C(C=C42)OC)O)NCCC3=C1)OC
- Cas Id
- Ob Score
- 55.4090
- Mol Logp
- 2.8279
- Num H Donors
- 2
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.9080
- Polar Surface Area
- 59.9500
- Molecular Volume
- 267.8800
- Alogp
- 2.7720
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Laurotetanine
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Litsoeine
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Laurotetanine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Laurotetanine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Laurotetanine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Laurotetanine
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Litsoeine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Litsoeine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Litsoeine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Litsoeine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Litsoeine
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
laurotetanine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
无爷藤;荜苃;枕材;柘藤
Role
TCM_name
Source
TCMBank
Preferred
No
Name
WU YE TENG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Filiform Cassytha;Long Pepper;Pungent Litse
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
1,2,10-Trimethoxy-6a-alpha-noraporphin-6-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
1,2,10-Trimethoxy-6a-alpha-noraporphin-6-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,2,10-Trimethoxy-6a-alpha-noraporphin-6-ol
Role
alias
Source
TCMBank
Preferred
No
Name
1,2,10-trimethoxy-5,6,6a,7-tetrahydro-4h-dibenzo[de,g]quinolin-9-ol
Role
alias
Source
SymMap_v2
Preferred
No
Name
1,2,10-trimethoxy-5,6,6a,7-tetrahydro-4h-dibenzo[de,g]quinolin-9-ol
Role
alias
Source
TCMBank
Preferred
No
Name
128-76-7
Role
alias
Source
HERB_v2
Preferred
No
Name
128-76-7
Role
alias
Source
SymMap_v2
Preferred
No
Name
128-76-7
Role
alias
Source
TCMBank
Preferred
No
Name
128-76-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
4,15,16-TRIMETHOXY-10-AZATETRACYCLO[7.7.1.0(2),?.0(1)(3),(1)?]HEPTADECA-1(16),2,4,6,13(17),14-HEXAEN-5-OL
Role
alias
Source
TCMBank
Preferred
No
Name
4,15,16-TRIMETHOXY-10-AZATETRACYCLO[7.7.1.0(2),?.0(1)(3),(1)?]HEPTADECA-1(16),2,4,6,13(17),14-HEXAEN-5-OL
Role
alias
Source
SymMap_v2
Preferred
No
Name
4,15,16-trimethoxy-10-azatetracyclo[7.7.1.0
Role
alias
Source
TCMBank
Preferred
No
Name
4,15,16-trimethoxy-10-azatetracyclo[7.7.1.0;{2,7}.0;{13,17}]heptadeca-1(17),2(7),3,5,13,15-hexaen-5-ol
Role
alias
Source
SymMap_v2
Preferred
No
Name
4H-Dibenzo(de,g)quinolin-9-ol, 5,6,6a,7-tetrahydro-1,2,10-trimethoxy-, (S)-
Role
alias
Source
HERB_v2
Preferred
No
Name
4H-Dibenzo(de,g)quinolin-9-ol, 5,6,6a,7-tetrahydro-1,2,10-trimethoxy-, (S)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
4H-Dibenzo(de,g)quinolin-9-ol, 5,6,6a,7-tetrahydro-1,2,10-trimethoxy-, (S)-
Role
alias
Source
TCMBank
Preferred
No
Name
4H-Dibenzo(de,g)quinolin-9-ol, 5,6,6a,7-tetrahydro-1,2,10-trimethoxy-, (S)- (9CI)
Role
alias
Source
TCMBank
Preferred
No
Name
4H-Dibenzo[de, 5,6,6a,7-tetrahydro-1,2,10-trimethoxy-, (S)-
Role
alias
Source
SymMap_v2
Preferred
No
Name
4H-Dibenzo[de, 5,6,6a,7-tetrahydro-1,2,10-trimethoxy-, (S)-
Role
alias
Source
TCMBank
Preferred
No
Name
4H-Dibenzo[de,g]quinolin-9-ol,5,6,6a,7-tetrahydro-1,2,10-trimethoxy-, (6aS)-
Role
alias
Source
TCMBank
Preferred
No
Name
4H-Dibenzo[de,g]quinolin-9-ol,5,6,6a,7-tetrahydro-1,2,10-trimethoxy-, (6aS)-
Role
alias
Source
SymMap_v2
Preferred
No
Name
6a-alpha-NORAPORPHIN-9-OL, 1,2,10-TRIMETHOXY-
Role
alias
Source
TCMBank
Preferred
No
Name
6a.alpha.-Noraporphin-9-ol,2,10-trimethoxy-
Role
alias
Source
TCMBank
Preferred
No
Name
6a.alpha.-Noraporphin-9-ol,2,10-trimethoxy-
Role
alias
Source
SymMap_v2
Preferred
No
Name
6aalpha 1,2,10-Trimethoxy--Noraporphin-9-ol
Role
alias
Source
TCMBank
Preferred
No
Name
6aalpha 1,2,10-Trimethoxy--Noraporphin-9-ol
Role
alias
Source
SymMap_v2
Preferred
No
Name
6aalpha-Noraporphin-9-ol, 1,2,10-trimethoxy-
Role
alias
Source
HERB_v2
Preferred
No
Name
6aalpha-Noraporphin-9-ol, 1,2,10-trimethoxy-
Role
alias
Source
itcmdb_public
Preferred
No
Name
6aalpha-Noraporphin-9-ol, 1,2,10-trimethoxy- (8CI)
Role
alias
Source
TCMBank
Preferred
No
Name
9-Hydroxy-1,2,10-trimethoxynoraporphine
Role
alias
Source
SymMap_v2
Preferred
No
Name
9-Hydroxy-1,2,10-trimethoxynoraporphine
Role
alias
Source
TCMBank
Preferred
No
Name
AC1L6I3A
Role
alias
Source
SymMap_v2
Preferred
No
Name
AC1L6I3A
Role
alias
Source
TCMBank
Preferred
No
Name
AC1Q56MH
Role
alias
Source
SymMap_v2
Preferred
No
Name
AC1Q56MH
Role
alias
Source
TCMBank
Preferred
No
Name
CTK4B6053
Role
alias
Source
TCMBank
Preferred
No
Name
CTK4B6053
Role
alias
Source
SymMap_v2
Preferred
No
Name
DTXSID70904248
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID70904248
Role
alias
Source
itcmdb_public
Preferred
No
Name
Laurotetanin
Role
alias
Source
TCMBank
Preferred
No
Name
Laurotetanin
Role
alias
Source
SymMap_v2
Preferred
No
Name
Laurotetanine
Role
alias
Source
HERB_v2
Preferred
No
Name
Laurotetanine
Role
alias
Source
TCMBank
Preferred
No
Name
Laurotetanine
Role
alias
Source
SymMap_v2
Preferred
No
Name
Laurotetanine
Role
alias
Source
itcmdb_public
Preferred
No
Name
Litsoeine
Role
alias
Source
HERB_v2
Preferred
No
Name
Litsoeine
Role
alias
Source
TCMBank
Preferred
No
Name
Litsoeine
Role
alias
Source
itcmdb_public
Preferred
No
Name
Litsoeine
Role
alias
Source
SymMap_v2
Preferred
No
Name
Litsoene
Role
alias
Source
TCMBank
Preferred
No
Name
Litsoene
Role
alias
Source
SymMap_v2
Preferred
No
Name
MCULE-5875710476
Role
alias
Source
SymMap_v2
Preferred
No
Name
MCULE-5875710476
Role
alias
Source
TCMBank
Preferred
No
Name
MolPort-021-804-776
Role
alias
Source
TCMBank
Preferred
No
Name
MolPort-021-804-776
Role
alias
Source
SymMap_v2
Preferred
No
Name
NCGC00385613-01!1,2,10-trimethoxy-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-9-ol
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00385613-01!1,2,10-trimethoxy-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-9-ol
Role
alias
Source
SymMap_v2
Preferred
No
Name
NSC 106610
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC 106610
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC106610
Role
alias
Source
TCMBank
Preferred
No
Name
NSC106610
Role
alias
Source
SymMap_v2
Preferred
No
Name
SCHEMBL905125
Role
alias
Source
TCMBank
Preferred
No
Name
SCHEMBL905125
Role
alias
Source
SymMap_v2
Preferred
No
Name
SDW3N623LN
Role
alias
Source
itcmdb_public
Preferred
No
Name
SDW3N623LN
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-SDW3N623LN
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-SDW3N623LN
Role
alias
Source
HERB_v2
Preferred
No
Name
{13,17}]heptadeca-1(17),2(7),3,5,13,15-hexaen-5-ol
Role
alias
Source
TCMBank
Preferred
No
Name
{2,7}.0
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
Laurotetanine无爷藤;荜苃;枕材;柘藤WU YE TENGFiliform Cassytha;Long Pepper;Pungent Litse1,2,10-Trimethoxy-6a-alpha-noraporphin-6-ol1,2,10-trimethoxy-5,6,6a,7-tetrahydro-4h-dibenzo[de,g]quinolin-9-ol128-76-74,15,16-TRIMETHOXY-10-AZATETRACYCLO[7.7.1.0(2),?.0(1)(3),(1)?]HEPTADECA-1(16),2,4,6,13(17),14-HEXAEN-5-OL4,15,16-trimethoxy-10-azatetracyclo[7.7.1.04,15,16-trimethoxy-10-azatetracyclo[7.7.1.0;{2,7}.0;{13,17}]heptadeca-1(17),2(7),3,5,13,15-hexaen-5-ol4H-Dibenzo(de,g)quinolin-9-ol, 5,6,6a,7-tetrahydro-1,2,10-trimethoxy-, (S)-4H-Dibenzo(de,g)quinolin-9-ol, 5,6,6a,7-tetrahydro-1,2,10-trimethoxy-, (S)- (9CI)4H-Dibenzo[de, 5,6,6a,7-tetrahydro-1,2,10-trimethoxy-, (S)-4H-Dibenzo[de,g]quinolin-9-ol,5,6,6a,7-tetrahydro-1,2,10-trimethoxy-, (6aS)-6a-alpha-NORAPORPHIN-9-OL, 1,2,10-TRIMETHOXY-6a.alpha.-Noraporphin-9-ol,2,10-trimethoxy-6aalpha 1,2,10-Trimethoxy--Noraporphin-9-ol6aalpha-Noraporphin-9-ol, 1,2,10-trimethoxy-6aalpha-Noraporphin-9-ol, 1,2,10-trimethoxy- (8CI)9-Hydroxy-1,2,10-trimethoxynoraporphineAC1L6I3AAC1Q56MHCTK4B6053DTXSID70904248LaurotetaninLitsoeneMCULE-5875710476MolPort-021-804-776NCGC00385613-01!1,2,10-trimethoxy-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-9-olNSC 106610NSC106610SCHEMBL905125SDW3N623LNUNII-SDW3N623LN{13,17}]heptadeca-1(17),2(7),3,5,13,15-hexaen-5-ol{2,7}.0
Cross References
Trusted external identifiers retained for this final record.
Cas
128-76-7
Herb
HBIN032763HBIN033420
Npass
NPC220228NPC69712
Tcmid
12569
Tcmsp
MOL013195
Sym Map
SMIT13882SMIT16258
Tcm Id
202212022220267
Pub Chem
26740031415
Tcmbank
TCMBANKIN024621TCMBANKIN028671TCMBANKIN052278
Etcm Ingredient
LaurotetanineLitsoeine
Itcmdb Generated
ITX-INGREDIENT-079283225047ITX-INGREDIENT-5A2E6B28EC1AITX-INGREDIENT-C3C147966B08
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.65726
Jx
2.00752
Jy
2.09109
Bic
0.72501
Cic
0.92769
Phi
3.90475
Sic
0.79766
Log D
1.263
Sc 0
24
Sc 1
27
Sc 2
40
Type
Other ingredients
Alog P
2.772
Chi 0
16.8446
Chi 1
11.6726
Chi 2
10.3585
In Ch I
InChI=1S/C19H21NO4/c1-22-15-9-12-11(7-14(15)21)6-13-17-10(4-5-20-13)8-16(23-2)19(24-3)18(12)17/h7-9,13,20-21H,4-6H2,1-3H3/t13-/m0/s1
Mol Wt
327.3800000000001
Pmi X
255.979
Energy
69.91
Sc 3 C
10
Sc 3 P
60
Smiles
COC1=C(C2=C3C(CC4=CC(=C(C=C42)OC)O)NCCC3=C1)OCc12c(c3c(c(c([H])c(OC([H])([H])[H])c3OC([H])([H])[H])C([H])([H])C([H])([H])N4[H])[C@@]4([H])C1([H])[H])c([H])c(OC([H])([H])[H])c(O[H])c2[H]
Zagreb
134
Chi 3 C
1.56342
Chi 3 P
9.66805
Chi V 0
14.1027
Chi V 1
8.08903
Chi V 2
6.20191
Kappa 1
17.4156
Kappa 2
6.95749
Kappa 3
2.82333
Mol Log P
2.827900000000001
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
91.814
Chi 3 Ch
0
Dipole X
1.56689
Dipole Y
-3.0367
Dipole Z
-0.238
Iac Mean
1.47075
In Ch Ikey
GVVXPMORGFYVOO-ZDUSSCGKSA-N
Is Chiral
0
Ob Score
55.4089655.4089601655.409
Suppress
0
Tcm Name
无爷藤;荜苃;枕材;柘藤
Admet Bbb
-0.253
Chi V 3 C
0.74645
Chi V 3 P
5.02711
Es Sum D O
0
Es Sum T N
0
E Adj Equ
363.865
E Adj Mag
505.754
Hba Count
3
Hbd Count
2
Iac Total
66.1841
Jurs Rasa
0.7702
Jurs Rncg
0.18845
Jurs Rncs
9.12677
Jurs Rpcg
0.18517
Jurs Rpcs
1.34175
Jurs Rpsa
0.22979
Jurs Sasa
478.533
Jurs Tasa
368.569
Jurs Tpsa
109.964
Num Atoms
24
Num Bonds
27
Num Rings
4
Shadow Xy
91.3569
Shadow Xz
39.9121
Shadow Yz
37.8596
Shadow Nu
2.59438
Tcm Name2
WU YE TENG
V Adj Equ
258.546
V Adj Mag
310.764
Mol2 Path
/TCM_database/2003_3d_all/4836.mol2
Reference
6, 1749, 1750
Chi V 3 Ch
0
Dipole Mag
3.42539
Es Sum Aa N
0
Es Sum Aa O
0
Es Sum D Nh
0
Es Sum Dd C
0
Es Sum Ds N
0
Es Sum S Oh
10.167
Es Sum Ss O
16.6
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
15.7494
Kappa 2 Am
5.95031
Kappa 3 Am
2.32371
Num Hdonors
2
Num Chains
4
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
4
Num Rings7
0
Num Rings8
0
Es Count D O
0
Es Count T N
0
Es Sum Aa Ch
5.784
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
7.846
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
0
Es Sum S Ch3
4.89
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
3.585
Es Sum Sss N
0
Jurs Dpsa 1
-90.1585
Jurs Dpsa 3
50.2509
Jurs Fnsa 1
0.5942
Jurs Fnsa 2
-1.12929
Jurs Fnsa 3
-0.08441
Jurs Fpsa 1
0.40579
Jurs Fpsa 2
0.24752
Jurs Fpsa 3
0.0206
Jurs Pnsa 1
284.346
Jurs Pnsa 2
-540.4
Jurs Pnsa 3
-40.3899
Jurs Ppsa 1
194.187
Jurs Ppsa 3
9.86109
Jurs Wnsa 1
136.069
Jurs Wnsa 2
-258.599
Jurs Wnsa 3
-19.3279
Jurs Wpsa 1
92.9249
Jurs Wpsa 3
4.71885
Num Pi Bonds
0
Tcm Name En
Filiform Cassytha;Long Pepper;Pungent Litse
Admet Psa 2 D
60.416
Es Count Aa N
0
Es Count Aa O
0
Es Count D Nh
0
Es Count Dd C
0
Es Count Ds N
0
Es Count S Oh
1
Es Count Ss O
3
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
2.732
Es Sum Ss Nh2
0
Es Sum Sss Ch
0.225
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
5
Num H Donors
2
Admet Alog P98
2.773
Admet Ext Ppb
-3.09998
Drug Likeness
0.908
Es Count Aa Ch
3
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
9
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
0
Es Count Dss C
0
Es Count S Ch3
3
Es Count S Nh2
0
Es Count S Nh3
0
Es Count Ss Nh
1
Es Count Sss N
0
Es Sum Sssss P
0
Num Hacceptors
5
Num Fragments
1
Num Hydrogens
21
Num Ring Bonds
20
Organic Count
24
Rad Of Gyration
3.03498
Shadow Xyfrac
0.68912
Shadow Xzfrac
0.70628
Shadow Yzfrac
0.7409
Strain Energy
36.88
Es Count Ss Ch2
3
Es Count Ss Nh2
0
Es Count Sss Ch
1
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
327.147
Molecular Sasa
532.007
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
12.1082
Shadow Ylength
10.9488
Shadow Zlength
4.66707
Admet Bbb Level
2
Isomeric Smiles
COC1=C(C2=C3[C@H](CC4=CC(=C(C=C42)OC)O)NCCC3=C1)OC
Molecular Savol
465.374
Molecule Weight
327.41
Num Atom Classes
24
Num Bridge Bonds
0
Num H Acceptors
5
Num Repeat Units
0
Admet Ext Cyp2 D6
-4.91848
Admet Solubility
-4.335
Canonical Smiles
COC1=C(C2=C3C(CC4=CC(=C(C=C42)OC)O)NCCC3=C1)OC
Herb Alias Names
Litsoeine128-76-7UNII-SDW3N623LNSDW3N623LNNSC 1066101,2,10-Trimethoxy-6a-alpha-noraporphin-6-olDTXSID709042486aalpha-Noraporphin-9-ol, 1,2,10-trimethoxy-4H-Dibenzo(de,g)quinolin-9-ol, 5,6,6a,7-tetrahydro-1,2,10-trimethoxy-, (S)-
Minimized Energy
33.03
Molecular Weight
327.150
Molecular Volume
267.88
Molecular Weight
327.37327.374327.4 g/mol
Molecule Formula
C19H21NO4
Num Macro Chains
0
Molecular Formula
C19H21NO4
Molecular Formula
C19H21NO4
Molecular Formula
C19H21NO4
Num Rotatable Bonds
3
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
24
Num Explicit Bonds
27
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
3
Molecular Polar Sasa
85.3323
Num Bridge Head Atoms
0
Num Chain Assemblies
4
Num Meso Stereo Atoms
0
Molecular Solubility
-4.246
Admet Ext Hepatotoxic
2.00332
Admet Unknown Alog P98
0
Molecular Surface Area
329.16
Num Explicit Hydrogens
0
Num H Donors Lipinski
2
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
2
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
5
Molecular Polar Surface Area
59.95
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.16
Admet Ext Ppb Applicability#Md
9.83828
Fda Maximum Daily Dose (Fdamdd)
0.9280.970
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
10.4603
Admet Ext Ppb Applicability#Mdpvalue
0.937205
Molecular Fractional Polar Surface Area
0.182
Admet Ext Hepatotoxic Applicability#Md
9.97519
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.057163
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.094948
Quantitative Estimate Of Drug Likeness（Qed）
0.908