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Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 12Ingredient: 1Reference: 4Target: 12Links: 28
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 16634
- Core Entity Id
- 21658
- Source Entity Count
- 1
- Preferred Name
- Demethylcoclaurine
- Name En
- Pubchem Id
- 114840
- Smiles Canonical
- Oc1ccc(C[C@H]2NCCc3cc(O)c(O)cc32)cc1
- Molecular Formula
- C16H17NO3
- Molecular Weight
- 271.3160
- Inchikey
- WZRCQWQRFZITDX-UHFFFAOYSA-N
- Inchi
- InChI=1S/C16H17NO3/c18-12-3-1-10(2-4-12)7-14-13-9-16(20)15(19)8-11(13)5-6-17-14/h1-4,8-9,14,17-20H,5-7H2
- Isomeric Smiles
- C1CNC(C2=CC(=C(C=C21)O)O)CC3=CC=C(C=C3)O
- Cas Id
- Ob Score
- Mol Logp
- 2.2329
- Num H Donors
- 4
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.6320
- Polar Surface Area
- 72.7200
- Molecular Volume
- 215.0600
- Alogp
- 2.6490
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Demethyl-coclaurine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Demethylcoclaurine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Demethylcoclaurine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Demethylcoclaurine
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Demethylcoclaurine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
小叶买麻藤;日本乌头;附子;莲子;乌头(川乌)
Role
TCM_name
Source
TCMBank
Preferred
No
Name
XIAO YE MAI MA TENG;RI BEN WU TOU;FU ZI;LIAN ZI;WU TOU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Smallleaf Jointfir;Japanese Monkshood*;Prepared Common Monkshood Daughter Root;Hindu Lotus Seed;Common Monkshood
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(+-)-Demethylcoclaurine
Role
alias
Source
itcmdb_public
Preferred
No
Name
(+-)-O-Demethylcoclaurine
Role
alias
Source
HERB_v2
Preferred
No
Name
(+-)-O-Demethylcoclaurine
Role
alias
Source
itcmdb_public
Preferred
No
Name
(RS)-norcoclaurine
Role
alias
Source
HERB_v2
Preferred
No
Name
(RS)-norcoclaurine
Role
alias
Source
itcmdb_public
Preferred
No
Name
1-(4-hydroxybenzyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol
Role
alias
Source
HERB_v2
Preferred
No
Name
1-(4-hydroxybenzyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol
Role
alias
Source
itcmdb_public
Preferred
No
Name
5843-65-2
Role
alias
Source
HERB_v2
Preferred
No
Name
5843-65-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
DL-DEMETHYLCOCLAURINE
Role
alias
Source
itcmdb_public
Preferred
No
Name
DL-DEMETHYLCOCLAURINE
Role
alias
Source
HERB_v2
Preferred
No
Name
Demethyl-Coclaurine
Role
alias
Source
HERB_v2
Preferred
No
Name
Higenamine
Role
alias
Source
HERB_v2
Preferred
No
Name
Higenamine
Role
alias
Source
itcmdb_public
Preferred
No
Name
Norcoclaurine
Role
alias
Source
HERB_v2
Preferred
No
Name
Norcoclaurine
Role
alias
Source
itcmdb_public
Preferred
No
Name
LIAN ZI ;XIAO YE MAI MA TENG;RI BEN WU TOU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Hindu Lotus Seed ;Smallleaf, Jointfir ;Japanese Monkshood*
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(+)-Demethylcoclaurine
Role
alias
Source
TCMBank
Preferred
No
Name
(+)-HIGENAMINE
Role
alias
Source
TCMBank
Preferred
No
Name
(1R)-1-(4-hydroxybenzyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol
Role
alias
Source
TCMBank
Preferred
No
Name
(1R)-1-[(4-hydroxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline-6,7-diol
Role
alias
Source
TCMBank
Preferred
No
Name
(R)-(+)-Higenamine
Role
alias
Source
TCMBank
Preferred
No
Name
(R)-1-(4-Hydroxybenzyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol
Role
alias
Source
TCMBank
Preferred
No
Name
(R)-Norcoclaurine
Role
alias
Source
TCMBank
Preferred
No
Name
106032-53-5
Role
alias
Source
TCMBank
Preferred
No
Name
6,7-Dihydroxy-(1R)-[(4-hydroxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline
Role
alias
Source
TCMBank
Preferred
No
Name
6,7-Isoquinolinediol, 1,2,3,4-tetrahydro-1-((4-hydroxyphenyl)methyl)-, (1R)-
Role
alias
Source
TCMBank
Preferred
No
Name
6,7-Isoquinolinediol, 1,2,3,4-tetrahydro-1-((4-hydroxyphenyl)methyl)-, (R)-
Role
alias
Source
TCMBank
Preferred
No
Name
6016M93W29
Role
alias
Source
TCMBank
Preferred
No
Name
AC1L9ACA
Role
alias
Source
TCMBank
Preferred
No
Name
AK00743742
Role
alias
Source
TCMBank
Preferred
No
Name
AX8328517
Role
alias
Source
TCMBank
Preferred
No
Name
BDBM50242856
Role
alias
Source
TCMBank
Preferred
No
Name
C06347
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:27751
Role
alias
Source
TCMBank
Preferred
No
Name
CHEMBL501778
Role
alias
Source
TCMBank
Preferred
No
Name
DTXSID90331552
Role
alias
Source
TCMBank
Preferred
No
Name
SCHEMBL5898913
Role
alias
Source
TCMBank
Preferred
No
Name
UNII-6016M93W29
Role
alias
Source
TCMBank
Preferred
No
Name
UNII-TBV5O16GAP component WZRCQWQRFZITDX-CQSZACIVSA-N
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC896041
Role
alias
Source
TCMBank
Preferred
No
Name
demetahyl coclaurine
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
Demethyl-coclaurine小叶买麻藤;日本乌头;附子;莲子;乌头(川乌)XIAO YE MAI MA TENG;RI BEN WU TOU;FU ZI;LIAN ZI;WU TOUSmallleaf Jointfir;Japanese Monkshood*;Prepared Common Monkshood Daughter Root;Hindu Lotus Seed;Common Monkshood(+-)-Demethylcoclaurine(+-)-O-Demethylcoclaurine(RS)-norcoclaurine1-(4-hydroxybenzyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol5843-65-2DL-DEMETHYLCOCLAURINEHigenamineNorcoclaurineLIAN ZI ;XIAO YE MAI MA TENG;RI BEN WU TOUHindu Lotus Seed ;Smallleaf, Jointfir ;Japanese Monkshood*(+)-Demethylcoclaurine(+)-HIGENAMINE(1R)-1-(4-hydroxybenzyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol(1R)-1-[(4-hydroxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline-6,7-diol(R)-(+)-Higenamine(R)-1-(4-Hydroxybenzyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol(R)-Norcoclaurine106032-53-56,7-Dihydroxy-(1R)-[(4-hydroxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline6,7-Isoquinolinediol, 1,2,3,4-tetrahydro-1-((4-hydroxyphenyl)methyl)-, (1R)-6,7-Isoquinolinediol, 1,2,3,4-tetrahydro-1-((4-hydroxyphenyl)methyl)-, (R)-6016M93W29AC1L9ACAAK00743742AX8328517BDBM50242856C06347CHEBI:27751CHEMBL501778DTXSID90331552SCHEMBL5898913UNII-6016M93W29UNII-TBV5O16GAP component WZRCQWQRFZITDX-CQSZACIVSA-NZINC896041demetahyl coclaurine
Cross References
Trusted external identifiers retained for this final record.
Cas
5843-65-2
Hit
C0491
Herb
HBIN023239HBIN024304HBIN029382
Npass
NPC211468
Tcmid
2384224322506623264
Sym Map
SMIT14979SMIT18586SMIT01691
Tcm Id
4817114211474314744147451552519129191301913119132211892474024741247423723
Pub Chem
114840
Tcmbank
TCMBANKIN053116TCMBANKIN056080TCMBANKIN058638
Etcm Ingredient
Demethyl-coclaurineDemethylcoclaurine
Itcmdb Generated
ITX-INGREDIENT-40CDB2238723ITX-INGREDIENT-4958C6285A06ITX-INGREDIENT-FE1114C69BCEITX-INGREDIENT-DACABC8965DA
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.48418
Jx
1.85637
Jy
1.90538
Bic
0.72476
Cic
0.83774
Phi
3.54493
Sic
0.80616
Log D
2.023
Sc 0
20
Sc 1
22
Sc 2
31
Type
Other ingredients
Alog P
2.649
Chi 0
14.1125
Chi 1
9.63103
Chi 2
8.90248
In Ch I
InChI=1S/C16H17NO3/c18-12-3-1-10(2-4-12)7-14-13-9-16(20)15(19)8-11(13)5-6-17-14/h1-4,8-9,14,17-20H,5-7H2
Mol Wt
271.316
Pmi X
92.362
Energy
29.1
Sc 3 C
7
Sc 3 P
40
Smiles
C1([H])([H])N([H])[C@]([H])(C([H])([H])c2c([H])c([H])c(O[H])c([H])c2[H])c(c([H])c(O[H])c(O[H])c3[H])c3C1([H])[H]
Zagreb
106
Chi 3 C
1.43361
Chi 3 P
7.42222
Chi V 0
11.0044
Chi V 1
6.69314
Chi V 2
5.16701
Kappa 1
14.9174
Kappa 2
6.40582
Kappa 3
3.4425
Mol Log P
2.2329
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
76.734
Chi 3 Ch
0
Dipole X
-1.34813
Dipole Y
2.2272
Dipole Z
0.26383
Iac Mean
1.47318
In Ch Ikey
WZRCQWQRFZITDX-UHFFFAOYSA-N
Is Chiral
0
Suppress
0
Tcm Name
小叶买麻藤;日本乌头;附子;莲子;乌头(川乌)
Admet Bbb
-0.526
Chi V 3 C
0.60894
Chi V 3 P
3.77304
Es Sum D O
0
Es Sum T N
0
E Adj Equ
267.266
E Adj Mag
369.16
Hba Count
0
Hbd Count
4
Iac Total
54.508
Jurs Rasa
0.63941
Jurs Rncg
0.20671
Jurs Rncs
10.7644
Jurs Rpcg
0.32659
Jurs Rpcs
2.36646
Jurs Rpsa
0.36058
Jurs Sasa
450.63
Jurs Tasa
288.141
Jurs Tpsa
162.489
Num Atoms
20
Num Bonds
22
Num Rings
3
Shadow Xy
76.8416
Shadow Xz
48.0769
Shadow Yz
27.8466
Shadow Nu
3.53679
Tcm Name2
XIAO YE MAI MA TENG;RI BEN WU TOU;FU ZI;LIAN ZI;WU TOU
V Adj Equ
199.966
V Adj Mag
240.215
Mol2 Path
/TCM_database/2003_3d_all/2127.mol2
Reference
2, 4, 658, 1521, 5501
Chi V 3 Ch
0
Dipole Mag
2.61677
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
28.579
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
13.2717
Kappa 2 Am
5.34208
Kappa 3 Am
2.76368
Num Hdonors
4
Num Chains
4
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
3
Num Rings7
0
Num Rings8
0
Es Count D O
0
Es Count T N
0
Es Sum Aa Ch
10.425
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
3.327
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
0
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
3.429
Es Sum Sss N
0
Jurs Dpsa 1
-391.215
Jurs Dpsa 3
66.9744
Jurs Fnsa 1
0.93407
Jurs Fnsa 2
-1.63073
Jurs Fnsa 3
-0.1435
Jurs Fpsa 1
0.06592
Jurs Fpsa 2
0.02049
Jurs Fpsa 3
0.00513
Jurs Pnsa 1
420.922
Jurs Pnsa 2
-734.856
Jurs Pnsa 3
-64.6613
Jurs Ppsa 1
29.7077
Jurs Ppsa 3
2.31305
Jurs Wnsa 1
189.68
Jurs Wnsa 2
-331.148
Jurs Wnsa 3
-29.1383
Jurs Wpsa 1
13.3872
Jurs Wpsa 3
1.04233
Num Pi Bonds
0
Tcm Name En
Smallleaf Jointfir;Japanese Monkshood*;Prepared Common Monkshood Daughter Root;Hindu Lotus Seed;Common Monkshood
Admet Psa 2 D
75.256
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
3
Es Count Ss O
0
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
2.464
Es Sum Ss Nh2
0
Es Sum Sss Ch
0.106
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
4
Num H Donors
4
Admet Alog P98
2.649
Admet Ext Ppb
-9.4275
Drug Likeness
0.632
Es Count Aa Ch
6
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
6
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
0
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
4
Num Fragments
1
Num Hydrogens
17
Num Ring Bonds
17
Organic Count
20
Rad Of Gyration
2.86952
Shadow Xyfrac
0.58193
Shadow Xzfrac
0.74461
Shadow Yzfrac
0.74586
Strain Energy
29.56
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
271.121
Molecular Sasa
467.396
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
15.1115
Shadow Ylength
8.73803
Shadow Zlength
4.27264
Admet Bbb Level
3
Isomeric Smiles
C1CNC(C2=CC(=C(C=C21)O)O)CC3=CC=C(C=C3)O
Molecular Savol
411.138
Molecule Weight
271.32
Num Atom Classes
18
Num Bridge Bonds
0
Num H Acceptors
4
Num Repeat Units
0
Admet Ext Cyp2 D6
-4.7479
Admet Solubility
-2.883
Canonical Smiles
C1CNC(C2=CC(=C(C=C21)O)O)CC3=CC=C(C=C3)O
Herb Alias Names
Higenamine5843-65-2Demethyl-CoclaurineNorcoclaurine(RS)-norcoclaurine(+-)-Norcoclaurine(+-)-DemethylcoclaurineDL-DEMETHYLCOCLAURINE(+-)-O-Demethylcoclaurine1-(4-hydroxybenzyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol
Minimized Energy
-0.46
Molecular Weight
271.120
Molecular Volume
215.06
Molecular Weight
271.311
Molecule Formula
C16H17NO3
Num Macro Chains
0
Molecular Formula
C16H17NO3
Molecular Formula
C16H17NO3
Molecular Formula
C16H17NO3
Num Rotatable Bonds
2
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
20
Num Explicit Bonds
22
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
2
Molecular Polar Sasa
138.243
Num Bridge Head Atoms
0
Num Chain Assemblies
4
Num Meso Stereo Atoms
0
Molecular Solubility
-3.209
Admet Ext Hepatotoxic
-0.574698
Admet Unknown Alog P98
0
Molecular Surface Area
264.55
Num Explicit Hydrogens
0
Num H Donors Lipinski
4
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
3
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
4
Molecular Polar Surface Area
72.72
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.295
Admet Ext Ppb Applicability#Md
8.55929
Fda Maximum Daily Dose (Fdamdd)
0.9290.969
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
10.3857
Admet Ext Ppb Applicability#Mdpvalue
0.999622
Molecular Fractional Polar Surface Area
0.274
Admet Ext Hepatotoxic Applicability#Md
7.35781
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.064591
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.982141
Quantitative Estimate Of Drug Likeness（Qed）
0.632