Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 7Ingredient: 1Target: 12Links: 19
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 31986
- Core Entity Id
- 38742
- Source Entity Count
- 1
- Preferred Name
- Remerin
- Name En
- Pubchem Id
- 119204
- Smiles Canonical
- CN1CCc2cc3c(c4c2[C@H]1Cc1ccccc1-4)OCO3
- Molecular Formula
- C18H17NO2
- Molecular Weight
- 279.3390
- Inchikey
- JCTYWRARKVGOBK-AWEZNQCLSA-N
- Inchi
- InChI=1S/C18H17NO2/c1-19-7-6-12-9-15-18(21-10-20-15)17-13-5-3-2-4-11(13)8-14(19)16(12)17/h2-5,9,14H,6-8,10H2,1H3/t14-/m0/s1
- Isomeric Smiles
- CN1CCC2=CC3=C(C4=C2[C@@H]1CC5=CC=CC=C54)OCO3
- Cas Id
- 548-08-3
- Ob Score
- 40.7549
- Mol Logp
- 3.1674
- Num H Donors
- 0
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.7390
- Polar Surface Area
- 21.7000
- Molecular Volume
- 218.8300
- Alogp
- 3.3680
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Remerin
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
(+)-roemerine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(+)-roemerine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Remerin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Remerin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Remerin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Remerin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Roemerine
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Roemerine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
roemerine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
厚朴
Role
TCM_name
Source
TCMBank
Preferred
No
Name
荷叶蒂; 荷叶; 荷梗
Role
TCM_name
Source
TCMBank
Preferred
No
Name
HE YE DI; HE YE ; HE GENG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Hindu Lotus Leaf-base; Hindu Lotus Leaf; Hindu Lotus Petiole
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Magnolia officinalis
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(-)-Aporheine
Role
alias
Source
itcmdb_public
Preferred
No
Name
(-)-Aporheine
Role
alias
Source
TCMBank
Preferred
No
Name
(-)-roemerine
Role
alias
Source
itcmdb_public
Preferred
No
Name
(-)-roemerine
Role
alias
Source
HERB_v2
Preferred
No
Name
(7aR)-7-Methyl-6,7,7a,8-tetrahydro-5H-benzo(g)-1,3-benzodioxolo(6,5,4-de)quinoline
Role
alias
Source
TCMBank
Preferred
No
Name
(R)-7-Methyl-6,7,7a,8-tetrahydro-5H-[1,3]dioxolo[4',5':4,5]benzo[1,2,3-de]benzo[g]quinoline
Role
alias
Source
HERB_v2
Preferred
No
Name
(R)-7-Methyl-6,7,7a,8-tetrahydro-5H-[1,3]dioxolo[4',5':4,5]benzo[1,2,3-de]benzo[g]quinoline
Role
alias
Source
itcmdb_public
Preferred
No
Name
2030-53-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
2030-53-7
Role
alias
Source
HERB_v2
Preferred
No
Name
548-08-3
Role
alias
Source
TCMBank
Preferred
No
Name
548-08-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
548-08-3
Role
alias
Source
HERB_v2
Preferred
No
Name
5H-Benzo(g)-1,3-benzodioxolo(6,5,4-de)quinoline, 6,7,7a,8-tetrahydro-7-methyl-, (7aR)-
Role
alias
Source
TCMBank
Preferred
No
Name
5H-Benzo[g]-1,3-benzodioxolo[6,5,4-de]quinolin-11-ol, 6,7,7a,8-tetrahydro-7-methyl-, (7aR)- 6a-beta-Aporphine, 1,2-(methylenedioxy)-
Role
alias
Source
TCMBank
Preferred
No
Name
Apo-rheine
Role
alias
Source
HERB_v2
Preferred
No
Name
Aporeine [MI]
Role
alias
Source
itcmdb_public
Preferred
No
Name
Aporeine [MI]
Role
alias
Source
HERB_v2
Preferred
No
Name
Aporrheine
Role
alias
Source
itcmdb_public
Preferred
No
Name
Aporrheine
Role
alias
Source
HERB_v2
Preferred
No
Name
CCRIS 3809
Role
alias
Source
TCMBank
Preferred
No
Name
D-Isoremerine
Role
alias
Source
HERB_v2
Preferred
No
Name
D-Isoremerine
Role
alias
Source
itcmdb_public
Preferred
No
Name
D-Remerine
Role
alias
Source
HERB_v2
Preferred
No
Name
D-Remerine
Role
alias
Source
itcmdb_public
Preferred
No
Name
NCGC00163613-01
Role
alias
Source
TCMBank
Preferred
No
Name
Remerin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Remerin
Role
alias
Source
TCMBank
Preferred
No
Name
Remerin
Role
alias
Source
HERB_v2
Preferred
No
Name
Remerine
Role
alias
Source
TCMBank
Preferred
No
Name
Remerine (alkaloid)
Role
alias
Source
TCMBank
Preferred
No
Name
Remerine (alkaloid)
Role
alias
Source
HERB_v2
Preferred
No
Name
Remerine (alkaloid)
Role
alias
Source
itcmdb_public
Preferred
No
Name
Roemerin
Role
alias
Source
HERB_v2
Preferred
No
Name
Roemerin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Roemerin
Role
alias
Source
TCMBank
Preferred
No
Name
S-(+)-Roemerine
Role
alias
Source
HERB_v2
Preferred
No
Name
S-(+)-Roemerine
Role
alias
Source
itcmdb_public
Preferred
No
Name
STOCK1N-07907
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC32273181
Role
alias
Source
TCMBank
Preferred
No
Name
aporeine
Role
alias
Source
itcmdb_public
Preferred
No
Name
aporeine
Role
alias
Source
HERB_v2
Preferred
No
Name
l-Roemerine
Role
alias
Source
itcmdb_public
Preferred
No
Name
l-Roemerine
Role
alias
Source
HERB_v2
Preferred
No
Name
l-Roemerine
Role
alias
Source
TCMBank
Preferred
No
Name
16.化湿药(9-9)
Role
level1_name
Source
TCMBank
Preferred
No
Name
dampness-resolving medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(+)-roemerineRoemerine厚朴荷叶蒂; 荷叶; 荷梗HE YE DI; HE YE ; HE GENGHindu Lotus Leaf-base; Hindu Lotus Leaf; Hindu Lotus PetioleMagnolia officinalis(-)-Aporheine(-)-roemerine(7aR)-7-Methyl-6,7,7a,8-tetrahydro-5H-benzo(g)-1,3-benzodioxolo(6,5,4-de)quinoline(R)-7-Methyl-6,7,7a,8-tetrahydro-5H-[1,3]dioxolo[4',5':4,5]benzo[1,2,3-de]benzo[g]quinoline2030-53-7548-08-35H-Benzo(g)-1,3-benzodioxolo(6,5,4-de)quinoline, 6,7,7a,8-tetrahydro-7-methyl-, (7aR)-5H-Benzo[g]-1,3-benzodioxolo[6,5,4-de]quinolin-11-ol, 6,7,7a,8-tetrahydro-7-methyl-, (7aR)- 6a-beta-Aporphine, 1,2-(methylenedioxy)-Apo-rheineAporeine [MI]AporrheineCCRIS 3809D-IsoremerineD-RemerineNCGC00163613-01RemerineRemerine (alkaloid)RoemerinS-(+)-RoemerineSTOCK1N-07907ZINC32273181aporeinel-Roemerine16.化湿药(9-9)dampness-resolving medicinal
Cross References
Trusted external identifiers retained for this final record.
Cas
548-08-3
Herb
HBIN042070HBIN042389HBIN042390HBIN042391
Npass
NPC201636NPC232924NPC306902NPC54847
Tcmid
188813363435572
Tcmsp
MOL007218
Sym Map
SMIT08695SMIT17490
Tcm Id
1091
Pub Chem
119204235224800239
Tcmbank
TCMBANKIN011946TCMBANKIN014998TCMBANKIN038673TCMBANKIN053706TCMBANKIN061364
Etcm Ingredient
RemerinRoemerine
Itcmdb Generated
ITX-INGREDIENT-43BA8BD0F47AITX-INGREDIENT-58CF118080CEITX-INGREDIENT-A7D53AD5C16EITX-INGREDIENT-D064246C8AF5ITX-INGREDIENT-F42156F49D5C
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.74899
Jx
1.84184
Jy
1.90102
Bic
0.75673
Cic
0.64332
Phi
2.36543
Sic
0.85353
Log D
1.848
Sc 0
21
Sc 1
25
Sc 2
38
Type
Other ingredients
Alog P
3.368
Chi 0
13.9743
Chi 1
10.3265
Chi 2
9.6679
In Ch I
InChI=1S/C18H17NO2/c1-19-7-6-12-9-15-18(21-10-20-15)17-13-5-3-2-4-11(13)8-14(19)16(12)17/h2-5,9,14H,6-8,10H2,1H3/t14-/m0/s1InChI=1S/C18H17NO2/c1-19-7-6-12-9-15-18(21-10-20-15)17-13-5-3-2-4-11(13)8-14(19)16(12)17/h2-5,9,14H,6-8,10H2,1H3/t14-/m1/s1
Mol Wt
279.3390000000001
Pmi X
209.931211.672
Cas Id
548-08-3
Energy
43.2346.23
Sc 3 C
9
Sc 3 P
58
Smiles
C1([H])([H])C([H])([H])c2c(c(c(c([H])c([H])c([H])c3[H])c3C4([H])[H])c5c(OC([H])([H])O5)c2[H])[C@]4([H])N1C([H])([H])[H]CN1CCC2=CC3=C(C4=C2C1CC5=CC=CC=C54)OCO3c12c(OC([H])([H])O1)c([H])c3c([C@@]([H])(N(C([H])([H])[H])C([H])([H])C3([H])[H])C([H])([H])c(c([H])c([H])c([H])c4[H])c45)c25
Zagreb
126
37 Flag
37
Chi 3 C
1.36617
Chi 3 P
9.06179
Chi V 0
12.0562
Chi V 1
7.56596
Chi V 2
6.16582
C Count
18
Kappa 1
13.44
Kappa 2
5
Kappa 3
1.92627
Mol Log P
3.167400000000002
N Count
1
O Count
2
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
81.792
Chi 3 Ch
0
Dipole X
-5.163325.18204
Dipole Y
-0.35998-0.37095
Dipole Z
0.222330.25493
Iac Mean
1.39146
In Ch Ikey
JCTYWRARKVGOBK-AWEZNQCLSA-NJCTYWRARKVGOBK-CQSZACIVSA-N
Is Chiral
0
Ob Score
40.75491640.7549157840.755
Suppress
0
Tcm Name
厚朴荷叶蒂; 荷叶; 荷梗
Admet Bbb
0.551
Chi V 3 C
0.79477
Chi V 3 P
5.08825
Es Sum D O
0
Es Sum T N
0
E Adj Equ
333.714
E Adj Mag
474.842
Hba Count
2
Hbd Count
0
Iac Total
52.8757
Jurs Rasa
0.899050.90289
Jurs Rncg
0.23738
Jurs Rncs
5.799085.84995
Jurs Rpcg
0.35506
Jurs Rpcs
17.32317.9233
Jurs Rpsa
0.09710.10094
Jurs Sasa
421.504424.794
Jurs Tasa
378.955383.544
Jurs Tpsa
41.250342.5494
Num Atoms
21
Num Bonds
25
Num Rings
5
Shadow Xy
76.422676.5255
Shadow Xz
35.19135.674
Shadow Yz
36.909237.0205
Shadow Nu
2.609212.61183
Tcm Name2
HE YE DI; HE YE ; HE GENG
V Adj Equ
224.92
V Adj Mag
282.193
Mol2 Path
/TCM_database/16.化湿药(9-9)/厚朴/structure/roemerine.mol2/TCM_database/2003_3d_all/7371.mol2
Reference
6
Chi V 3 Ch
0
Dipole Mag
5.181395.20078
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
0
Es Sum Ss O
11.492
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
11.9234
Kappa 2 Am
4.16609
Kappa 3 Am
1.53829
Num Hdonors
0
Num Chains
1
Num Rings3
0
Num Rings4
0
Num Rings5
1
Num Rings6
4
Num Rings7
0
Num Rings8
0
Es Count D O
0
Es Count T N
0
Es Sum Aa Ch
10.92
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
8.781
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
2.232
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
2.476
Jurs Dpsa 1
-212.734-213.308
Jurs Dpsa 3
32.660332.6772
Jurs Fnsa 1
0.750390.75303
Jurs Fnsa 2
-0.99864-1.00215
Jurs Fnsa 3
-0.05337-0.05439
Jurs Fpsa 1
0.246960.2496
Jurs Fpsa 2
0.110320.1115
Jurs Fpsa 3
0.023140.02351
Jurs Pnsa 1
317.406318.764
Jurs Pnsa 2
-422.406-424.213
Jurs Pnsa 3
-22.6702-22.923
Jurs Ppsa 1
104.098106.03
Jurs Ppsa 3
9.75429.99002
Jurs Wnsa 1
133.788135.409
Jurs Wnsa 2
-178.046-180.203
Jurs Wnsa 3
-9.63019-9.66214
Jurs Wpsa 1
43.877645.0409
Jurs Wpsa 3
4.111434.2437
Num Pi Bonds
0
Tcm Name En
Hindu Lotus Leaf-base; Hindu Lotus Leaf; Hindu Lotus PetioleMagnolia officinalis
Level1 Name
16.化湿药(9-9)
Admet Psa 2 D
21.212
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
0
Es Count Ss O
2
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
3.632
Es Sum Ss Nh2
0
Es Sum Sss Ch
0.465
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
3
Num H Donors
0
Admet Alog P98
3.368
Admet Ext Ppb
2.4514
Drug Likeness
0.739
Es Count Aa Ch
5
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
7
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
1
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
3
Num Fragments
1
Num Hydrogens
17
Num Ring Bonds
24
Organic Count
21
Rad Of Gyration
2.72932.73261
Shadow Xyfrac
0.593220.5963
Shadow Xzfrac
0.71620.72252
Shadow Yzfrac
0.700070.70081
Strain Energy
32.834.87
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
279.126
Molecular Sasa
461.704
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
10.936310.9731
Shadow Ylength
11.734611.7402
Shadow Zlength
4.492854.49951
Level1 Name En
dampness-resolving medicinal
Admet Bbb Level
1
Isomeric Smiles
CN1CCC2=CC3=C(C4=C2[C@@H]1CC5=CC=CC=C54)OCO3CN1CCC2=CC3=C(C4=C2[C@H]1CC5=CC=CC=C54)OCO3
Molecular Savol
405.575
Molecule Weight
279.36
Num Atom Classes
21
Num Bridge Bonds
0
Num H Acceptors
3
Num Repeat Units
0
Admet Ext Cyp2 D6
-0.572506
Admet Solubility
-5.306
Canonical Smiles
CN1CCC2=CC3=C(C4=C2C1CC5=CC=CC=C54)OCO3
Herb Alias Names
Roemerine548-08-3Remerine (alkaloid)Roemerinl-Roemerine(-)-roemerine(-)-Aporheine(R)-7-Methyl-6,7,7a,8-tetrahydro-5H-[1,3]dioxolo[4',5':4,5]benzo[1,2,3-de]benzo[g]quinolineAporheine
Minimized Energy
10.4311.36
Molecular Weight
279.130
Molecular Volume
218.83221.92
Molecular Weight
279.3 g/mol279.333
Num Macro Chains
0
Molecular Formula
C18H17NO2
Molecular Formula
C18H17NO2
Molecular Formula
C18H17NO2
Num Rotatable Bonds
0
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
21
Num Explicit Bonds
25
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
0
Molecular Polar Sasa
23.8379
Num Bridge Head Atoms
0
Num Chain Assemblies
1
Num Meso Stereo Atoms
0
Molecular Solubility
-3.676
Admet Ext Hepatotoxic
0.695731
Admet Unknown Alog P98
0
Molecular Surface Area
263.98
Num Explicit Hydrogens
0
Num H Donors Lipinski
0
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
2
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
3
Molecular Polar Surface Area
21.7
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.051
Admet Ext Ppb Applicability#Md
10.0498
Fda Maximum Daily Dose (Fdamdd)
0.9580.965
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
12.6248
Admet Ext Ppb Applicability#Mdpvalue
0.892516
Molecular Fractional Polar Surface Area
0.082
Admet Ext Hepatotoxic Applicability#Md
9.9994
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000731
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.090149
Quantitative Estimate Of Drug Likeness（Qed）
0.739