ITCMDBv1
IngredientID 15292

Corypalmine

C20H23NO4

Back to Browse

Relationship Network

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

Click a node to open it in a new tab
Herb: 10Ingredient: 1Target: 9Links: 21
Arranging relationship network...

Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
15292
Core Entity Id
20163
Source Entity Count
1
Preferred Name
Corypalmine
Name En
Pubchem Id
11186895
Smiles Canonical
COC1=C(C2=C(CC3C4=CC(=C(C=C4CCN3C2)O)OC)C=C1)OC
Molecular Formula
C20H23NO4
Molecular Weight
341.4070
Inchikey
BMCZTYDZHNTKPR-INIZCTEOSA-N
Inchi
InChI=1S/C20H23NO4/c1-23-18-5-4-12-8-16-14-10-19(24-2)17(22)9-13(14)6-7-21(16)11-15(12)20(18)25-3/h4-5,9-10,16,22H,6-8,11H2,1-3H3
Isomeric Smiles
COC1=C(C2=C(CC3C4=CC(=C(C=C4CCN3C2)O)OC)C=C1)OC
Cas Id
Ob Score
Mol Logp
3.0735
Num H Donors
1
Num H Acceptors
5
Num Rotatable Bonds
3
Drug Likeness
0.9300
Polar Surface Area
51.1600
Molecular Volume
278.8500
Alogp
3.3740

Names

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

Name
Tetrahydrojatrorrhizine
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
(+)-corypalmine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Corypalmine
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Corypalmine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Corypalmine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Corypalmine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Tetrahydrojatrorrhizine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Tetrahydrojatrorrhizine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Tetrahydrojatrorrhizine
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
tetrahydrojatrorrhizine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
tetrahydrojatrorrhizine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
秃叶黄皮树
Role
TCM_name
Source
TCMBank
Preferred
No
Name
黄柏
Role
TCM_name
Source
TCMBank
Preferred
No
Name
TU YE HUANG PI SHU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Glabrousleaf Chinese Corktree
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Phellodendron chinense
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(+/-)-Corypalmine
Role
alias
Source
itcmdb_public
Preferred
No
Name
(-)-Corypalmine
Role
alias
Source
HERB_v2
Preferred
No
Name
(13aS)-2,9,10-trimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-3-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
(13aS)-2,9,10-trimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-3-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(R)-(+)-Corypalmine
Role
alias
Source
itcmdb_public
Preferred
No
Name
(R)-(+)-Corypalmine
Role
alias
Source
HERB_v2
Preferred
No
Name
13063-54-2
Role
alias
Source
HERB_v2
Preferred
No
Name
13063-54-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
2,9,10-trimethoxy-5,8,11,13a-tetrahydro-4aH-isoquinolino[2,3-a]quinolin-3-ol
Role
alias
Source
TCMBank
Preferred
No
Name
2,9,10-trimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-3-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
2,9,10-trimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-3-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
27313-86-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
27313-86-6
Role
alias
Source
HERB_v2
Preferred
No
Name
28R31624GX
Role
alias
Source
itcmdb_public
Preferred
No
Name
28R31624GX
Role
alias
Source
HERB_v2
Preferred
No
Name
3,8,9-trimethoxy-7,10,13,13a-tetrahydro-4aH-5a-azatetraphen-2-ol
Role
alias
Source
TCMBank
Preferred
No
Name
6018-40-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
6018-40-2
Role
alias
Source
HERB_v2
Preferred
No
Name
AC1MJ1KD
Role
alias
Source
TCMBank
Preferred
No
Name
CHEMBL2334885
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL2334885
Role
alias
Source
itcmdb_public
Preferred
No
Name
CORYPALMIN
Role
alias
Source
itcmdb_public
Preferred
No
Name
CORYPALMIN
Role
alias
Source
HERB_v2
Preferred
No
Name
CORYPALMINE [MI]
Role
alias
Source
itcmdb_public
Preferred
No
Name
CORYPALMINE [MI]
Role
alias
Source
HERB_v2
Preferred
No
Name
Discretinine
Role
alias
Source
HERB_v2
Preferred
No
Name
Discretinine
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-28R31624GX
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-28R31624GX
Role
alias
Source
HERB_v2
Preferred
No
Name
dl-Corypalmine
Role
alias
Source
HERB_v2
Preferred
No
Name
dl-Corypalmine
Role
alias
Source
itcmdb_public
Preferred
No
Name
dl-Tetrahydrojatrorrhizine
Role
alias
Source
HERB_v2
Preferred
No
Name
dl-Tetrahydrojatrorrhizine
Role
alias
Source
itcmdb_public
Preferred
No
Name
2.清热药(64-64)
Role
level1_name
Source
TCMBank
Preferred
No
Name
heat-clearing medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
2.清热燥湿药(10-10)
Role
level2_name
Source
TCMBank
Preferred
No
Name
heat-clearing and dampness-drying medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

Tetrahydrojatrorrhizine(+)-corypalmine秃叶黄皮树黄柏TU YE HUANG PI SHUGlabrousleaf Chinese CorktreePhellodendron chinense(+/-)-Corypalmine(-)-Corypalmine(13aS)-2,9,10-trimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-3-ol(R)-(+)-Corypalmine13063-54-22,9,10-trimethoxy-5,8,11,13a-tetrahydro-4aH-isoquinolino[2,3-a]quinolin-3-ol2,9,10-trimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-3-ol27313-86-628R31624GX3,8,9-trimethoxy-7,10,13,13a-tetrahydro-4aH-5a-azatetraphen-2-ol6018-40-2AC1MJ1KDCHEMBL2334885CORYPALMINCORYPALMINE [MI]DiscretinineUNII-28R31624GXdl-Corypalminedl-Tetrahydrojatrorrhizine2.清热药(64-64)heat-clearing medicinal2.清热燥湿药(10-10)heat-clearing and dampness-drying medicinal

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN021580HBIN046078
Npass
NPC138488NPC204828
Tcmid
237024122
Sym Map
SMIT01862SMIT14766
Tcm Id
541
Pub Chem
1118689512304090185605
Tcmbank
TCMBANKIN023315TCMBANKIN037072TCMBANKIN053948
Etcm Ingredient
(+)-corypalmineCorypalminetetrahydrojatrorrhizine
Itcmdb Generated
ITX-INGREDIENT-225CA05B3DBFITX-INGREDIENT-2DC3741B747AITX-INGREDIENT-71C001565E81ITX-INGREDIENT-E8B97ED8F8DC

Attributes

Merged source attributes and domain-specific metadata.

Ic
3.559073.62346
Jx
1.702531.71469
Jy
1.777291.79052
Bic
0.699570.71223
Cic
1.020391.08477
Phi
4.35134
Sic
0.76640.78027
Log D
3.3633.373
Sc 0
25
Sc 1
28
Sc 2
41
Type
Other ingredients
Alog P
3.374
Chi 0
17.5517
Chi 1
12.1557
Chi 2
10.733410.7554
In Ch I
InChI=1S/C20H23NO4/c1-23-18-5-4-12-8-16-14-10-19(24-2)17(22)9-13(14)6-7-21(16)11-15(12)20(18)25-3/h4-5,9-10,16,22H,6-8,11H2,1-3H3InChI=1S/C20H23NO4/c1-23-18-5-4-12-8-16-14-10-19(24-2)17(22)9-13(14)6-7-21(16)11-15(12)20(18)25-3/h4-5,9-10,16,22H,6-8,11H2,1-3H3/t16-/m0/s1
Mol Wt
341.407
Pmi X
132.827141.497
Energy
28.4337.97
Sc 3 C
10
Sc 3 P
60
Smiles
COC1=C(C2=C(CC3C4=CC(=C(C=C4CCN3C2)O)OC)C=C1)OCc1(OC([H])([H])[H])c([H])c(C([H])([H])C([H])([H])N(C([H])([H])c(c(O[H])c(OC([H])([H])[H])c([H])c2[H])c2C3([H])[H])[C@@]34[H])c4c([H])c1OC([H])([H])[H]c1(O[H])c([H])c(C([H])([H])C([H])([H])N(C([H])([H])c(c(OC([H])([H])[H])c(OC([H])([H])[H])c([H])c2[H])c2C3([H])[H])[C@]34[H])c4c([H])c1OC([H])([H])[H]
Zagreb
138
37 Flag
37
Chi 3 C
1.600691.61336
Chi 3 P
10.062610.1719
Chi V 0
14.8343
Chi V 1
8.52434
Chi V 2
6.60056.60201
C Count
20
Kappa 1
18.3673
Kappa 2
7.55264
Kappa 3
3.22666
Mol Log P
3.073500000000001
N Count
1
O Count
4
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
96.585
Chi 3 Ch
0
Dipole X
-3.234131.11934
Dipole Y
1.496041.50931
Dipole Z
-0.08710.44201
Iac Mean
1.44995
In Ch Ikey
BMCZTYDZHNTKPR-INIZCTEOSA-NBMCZTYDZHNTKPR-UHFFFAOYSA-N
Is Chiral
0
Suppress
0
Tcm Name
秃叶黄皮树黄柏
Admet Bbb
0.082
Chi V 3 C
0.828910.82966
Chi V 3 P
5.428725.45064
Es Sum D O
0
Es Sum T N
0
E Adj Equ
378.974
E Adj Mag
521.319
Hba Count
3
Hbd Count
1
Iac Total
69.5977
Jurs Rasa
0.804540.81793
Jurs Rncg
0.183770.18389
Jurs Rncs
7.364268.66967
Jurs Rpcg
0.171430.1765
Jurs Rpcs
1.151031.2008
Jurs Rpsa
0.182060.19545
Jurs Sasa
518.528521.453
Jurs Tasa
419.531424.12
Jurs Tpsa
101.92294.4081
Num Atoms
25
Num Bonds
28
Num Rings
4
Shadow Xy
95.808996.176
Shadow Xz
50.873153.456
Shadow Yz
30.721131.2918
Shadow Nu
3.746813.94947
Tcm Name2
TU YE HUANG PI SHU
V Adj Equ
271.958
V Adj Mag
325.212
Mol2 Path
/TCM_database/2.清热药(64-64)/2.清热燥湿药(10-10)/黄柏/structure/tetrahydrojatrorrhizine.mol2/TCM_database/2003_3d_all/1669.mol2
Reference
6, 660
Chi V 3 Ch
0
Dipole Mag
1.88113.59069
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
10.07710.482
Es Sum Ss O
16.21116.403
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
16.6947
Kappa 2 Am
6.51607
Kappa 3 Am
2.68604
Num Hdonors
1
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
7.9698.133
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
7.1577.35
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
4.9324.962
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
2.4262.475
Jurs Dpsa 1
25.388933.5746
Jurs Dpsa 3
48.881151.2369
Jurs Fnsa 1
0.46780.47551
Jurs Fnsa 2
-0.91101-0.92612
Jurs Fnsa 3
-0.07186-0.07562
Jurs Fpsa 1
0.524480.53219
Jurs Fpsa 2
0.325480.33015
Jurs Fpsa 3
0.022410.02263
Jurs Pnsa 1
243.939246.57
Jurs Pnsa 2
-475.045-480.218
Jurs Pnsa 3
-37.2582-39.432
Jurs Ppsa 1
271.959277.514
Jurs Ppsa 3
11.622911.8049
Jurs Wnsa 1
127.203127.853
Jurs Wnsa 2
-247.713-249.006
Jurs Wnsa 3
-19.3194-20.5619
Jurs Wpsa 1
141.018144.71
Jurs Wpsa 3
6.026816.15571
Num Pi Bonds
0
Tcm Name En
Glabrousleaf Chinese CorktreePhellodendron chinense
Level1 Name
2.清热药(64-64)
Level2 Name
2.清热燥湿药(10-10)
Admet Psa 2 D
50.958
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
3.5293.632
Es Sum Ss Nh2
0
Es Sum Sss Ch
0.295
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
5
Num H Donors
1
Admet Alog P98
3.374
Admet Ext Ppb
-4.43355-5.27135
Drug Likeness
0.93
Es Count Aa Ch
4
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
8
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
0
Es Count Sss N
1
Es Sum Sssss P
0
Num Hacceptors
5
Num Fragments
1
Num Hydrogens
23
Num Ring Bonds
21
Organic Count
25
Rad Of Gyration
3.355733.46221
Shadow Xyfrac
0.593290.6424
Shadow Xzfrac
0.753780.77094
Shadow Yzfrac
0.76530.76884
Strain Energy
29.5234.22
Es Count Ss Ch2
4
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
341.163
Molecular Sasa
551.696
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
15.72416.7357
Shadow Ylength
9.521269.64921
Shadow Zlength
4.196624.23744
Level1 Name En
heat-clearing medicinal
Level2 Name En
heat-clearing and dampness-drying medicinal
Admet Bbb Level
1
Isomeric Smiles
COC1=C(C2=C(CC3C4=CC(=C(C=C4CCN3C2)O)OC)C=C1)OCCOC1=C(C2=C(C[C@H]3C4=CC(=C(C=C4CCN3C2)O)OC)C=C1)OC
Molecular Savol
481.392
Num Atom Classes
25
Num Bridge Bonds
0
Num H Acceptors
5
Num Repeat Units
0
Admet Ext Cyp2 D6
-3.32609-4.72979
Admet Solubility
-4.591-4.618
Canonical Smiles
COC1=C(C2=C(CC3C4=CC(=C(C=C4CCN3C2)O)OC)C=C1)OC
Herb Alias Names
(-)-Corypalmine6018-40-2DiscretinineCHEMBL233488528R31624GX(13aS)-2,9,10-trimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-3-olUNII-28R31624GXCORYPALMINCORYPALMINE [MI]
Minimized Energy
-1.093.75
Molecular Weight
341.160
Molecular Volume
278.85282.28
Molecular Weight
341.4 g/mol341.401
Molecule Formula
C20H23NO4
Num Macro Chains
0
Molecular Formula
C20H23NO4
Molecular Formula
C20H23NO4
Molecular Formula
C20H23NO4
Num Rotatable Bonds
3
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
25
Num Explicit Bonds
28
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
3
Molecular Polar Sasa
65.3701
Num Bridge Head Atoms
0
Num Chain Assemblies
4
Num Meso Stereo Atoms
0
Molecular Solubility
-3.775-3.805
Admet Ext Hepatotoxic
-2.316860.917906
Admet Unknown Alog P98
0
Molecular Surface Area
351.59
Num Explicit Hydrogens
0
Num H Donors Lipinski
1
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
51.16
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.118
Admet Ext Ppb Applicability#Md
10.2948
Fda Maximum Daily Dose (Fdamdd)
0.9170.9600.966
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
11.4612
Admet Ext Ppb Applicability#Mdpvalue
0.817538
Molecular Fractional Polar Surface Area
0.145
Admet Ext Hepatotoxic Applicability#Md
9.07326
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.009069
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.420368
Quantitative Estimate Of Drug Likeness（Qed）
0.930