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: 5Ingredient: 1Target: 12Links: 17
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 33931
- Core Entity Id
- 40912
- Source Entity Count
- 1
- Preferred Name
- Stephanine
- Name En
- Pubchem Id
- 160501
- Smiles Canonical
- CN1CCC2=CC3=C(C4=C2C1CC5=C4C=CC=C5OC)OCO3
- Molecular Formula
- C19H19NO3
- Molecular Weight
- 309.3650
- Inchikey
- UEAPAHNNFSZHMW-CQSZACIVSA-N
- Inchi
- InChI=1S/C19H19NO3/c1-20-7-6-11-8-16-19(23-10-22-16)18-12-4-3-5-15(21-2)13(12)9-14(20)17(11)18/h3-5,8,14H,6-7,9-10H2,1-2H3/t14-/m1/s1
- Isomeric Smiles
- CN1CCC2=CC3=C(C4=C2[C@H]1CC5=C4C=CC=C5OC)OCO3
- Cas Id
- 517-63-5
- Ob Score
- 27.4536
- Mol Logp
- 3.1760
- Num H Donors
- 0
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.8090
- Polar Surface Area
- 30.9300
- Molecular Volume
- 244.9000
- Alogp
- 3.3510
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Stephanine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Stephanine
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Stephanine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Stephanine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Stephanine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(12R)-15-methoxy-11-methyl-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,14(19),15,17-hexaene
Role
alias
Source
itcmdb_public
Preferred
No
Name
(12R)-15-methoxy-11-methyl-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,14(19),15,17-hexaene
Role
alias
Source
HERB_v2
Preferred
No
Name
1,2-methylenedioxy-8-methoxyaporphine
Role
alias
Source
TCMBank
Preferred
No
Name
517-63-5
Role
alias
Source
HERB_v2
Preferred
No
Name
517-63-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
517-63-5
Role
alias
Source
TCMBank
Preferred
No
Name
5H-Benzo(g)-1,3-benzodioxolo(6,5,4-de)quinoline, 6,7,7a,8-tetrahydro-9-methoxy-7-methyl-, (R)-
Role
alias
Source
HERB_v2
Preferred
No
Name
5H-Benzo(g)-1,3-benzodioxolo(6,5,4-de)quinoline, 6,7,7a,8-tetrahydro-9-methoxy-7-methyl-, (R)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
5H-Benzo(g)-1,3-benzodioxolo(6,5,4-de)quinoline, 6,7,7a,8-tetrahydro-9-methoxy-7-methyl-, (R)-
Role
alias
Source
TCMBank
Preferred
No
Name
BDBM50306887
Role
alias
Source
HERB_v2
Preferred
No
Name
BDBM50306887
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL601020
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL601020
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID90965972
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID90965972
Role
alias
Source
HERB_v2
Preferred
No
Name
HY-N1219
Role
alias
Source
itcmdb_public
Preferred
No
Name
HY-N1219
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL25472587
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL25472587
Role
alias
Source
HERB_v2
Preferred
No
Name
stephanine
Role
alias
Source
TCMBank
Preferred
No
Name
地不容
Role
TCM_name
Source
TCMBank
Preferred
No
Name
DI BU RONG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Delavay Stephania
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(12R)-15-methoxy-11-methyl-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,14(19),15,17-hexaene1,2-methylenedioxy-8-methoxyaporphine517-63-55H-Benzo(g)-1,3-benzodioxolo(6,5,4-de)quinoline, 6,7,7a,8-tetrahydro-9-methoxy-7-methyl-, (R)-BDBM50306887CHEMBL601020DTXSID90965972HY-N1219SCHEMBL25472587地不容DI BU RONGDelavay Stephania
Cross References
Trusted external identifiers retained for this final record.
Cas
517-63-5
Herb
HBIN044793
Npass
NPC225774
Tcmid
20303
Tcmsp
MOL006985
Sym Map
SMIT08509SMIT17788
Tcm Id
1365613657767
Pub Chem
160501
Tcmbank
TCMBANKIN012542TCMBANKIN054543
Etcm Ingredient
Stephanine
Itcmdb Generated
ITX-INGREDIENT-E6F82E25968FITX-INGREDIENT-01CF5A60FD5F
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.93618
Jx
1.81632
Jy
1.88841
Bic
0.7803
Cic
0.58738
Phi
2.90914
Sic
0.87015
Log D
1.832
Sc 0
23
Sc 1
27
Sc 2
41
Alog P
3.351
Chi 0
15.5517
Chi 1
11.2752
Chi 2
10.3865
In Ch I
InChI=1S/C19H19NO3/c1-20-7-6-11-8-16-19(23-10-22-16)18-12-4-3-5-15(21-2)13(12)9-14(20)17(11)18/h3-5,8,14H,6-7,9-10H2,1-2H3/t14-/m1/s1
Mol Wt
309.3650000000001
Pmi X
220.319
Cas Id
517-63-5
Energy
46.21
Sc 3 C
10
Sc 3 P
63
Smiles
CN1CCC2=CC3=C(C4=C2C1CC5=C4C=CC=C5OC)OCO3
Zagreb
136
Chi 3 C
1.50225
Chi 3 P
9.85553
Chi V 0
13.3871
Chi V 1
8.095
Chi V 2
6.49506
Kappa 1
15.2702
Kappa 2
5.77156
Kappa 3
2.21718
Mol Log P
3.176000000000002
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
88.255
Chi 3 Ch
0
Dipole X
3.15796
Dipole Y
-3.90298
Dipole Z
-0.26901
Iac Mean
1.43574
In Ch Ikey
UEAPAHNNFSZHMW-CQSZACIVSA-N
Is Chiral
0
Ob Score
27.45364427.4536441427.454
Suppress
1
Tcm Name
地不容
Admet Bbb
0.405
Chi V 3 C
0.84003
Chi V 3 P
5.40805
Es Sum D O
0
Es Sum T N
0
E Adj Equ
369.865
E Adj Mag
521.319
Hba Count
3
Hbd Count
0
Iac Total
60.3012
Jurs Rasa
0.8722
Jurs Rncg
0.22475
Jurs Rncs
3.70863
Jurs Rpcg
0.27944
Jurs Rpcs
13.8359
Jurs Rpsa
0.12779
Jurs Sasa
462.17
Jurs Tasa
403.107
Jurs Tpsa
59.0632
Num Atoms
23
Num Bonds
27
Num Rings
5
Shadow Xy
84.7601
Shadow Xz
40.2192
Shadow Yz
33.8832
Shadow Nu
2.8881
Tcm Name2
DI BU RONG
V Adj Equ
251.567
V Adj Mag
310.764
Mol2 Path
/TCM_database/2003_3d_all/7911.mol2
Reference
4
Chi V 3 Ch
0
Dipole Mag
5.02775
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
17.183
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
13.6947
Kappa 2 Am
4.88583
Kappa 3 Am
1.8046
Num Hdonors
0
Num Chains
2
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
8.478
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
9.295
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
3.956
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
2.447
Jurs Dpsa 1
-111.474
Jurs Dpsa 3
38.1983
Jurs Fnsa 1
0.62059
Jurs Fnsa 2
-0.96363
Jurs Fnsa 3
-0.05441
Jurs Fpsa 1
0.3794
Jurs Fpsa 2
0.21536
Jurs Fpsa 3
0.02824
Jurs Pnsa 1
286.822
Jurs Pnsa 2
-445.359
Jurs Pnsa 3
-25.1444
Jurs Ppsa 1
175.348
Jurs Ppsa 3
13.0539
Jurs Wnsa 1
132.561
Jurs Wnsa 2
-205.832
Jurs Wnsa 3
-11.621
Jurs Wpsa 1
81.0407
Jurs Wpsa 3
6.0331
Num Pi Bonds
0
Tcm Name En
Delavay Stephania
Admet Psa 2 D
30.142
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
3
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
3.423
Es Sum Ss Nh2
0
Es Sum Sss Ch
0.381
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
4
Num H Donors
0
Admet Alog P98
3.351
Admet Ext Ppb
3.02311
Drug Likeness
0.809
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
2
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
4
Num Fragments
1
Num Hydrogens
19
Num Ring Bonds
24
Organic Count
23
Rad Of Gyration
3.02948
Shadow Xyfrac
0.64033
Shadow Xzfrac
0.72088
Shadow Yzfrac
0.73927
Strain Energy
35.5
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
309.136
Molecular Sasa
497.89
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
12.6938
Shadow Ylength
10.4279
Shadow Zlength
4.3952
Admet Bbb Level
1
Isomeric Smiles
CN1CCC2=CC3=C(C4=C2[C@H]1CC5=C4C=CC=C5OC)OCO3
Molecular Savol
436.393
Molecule Weight
309.39
Num Atom Classes
23
Num Bridge Bonds
0
Num H Acceptors
4
Num Repeat Units
0
Admet Ext Cyp2 D6
-0.606315
Admet Solubility
-5.313
Canonical Smiles
CN1CCC2=CC3=C(C4=C2C1CC5=C4C=CC=C5OC)OCO3
Herb Alias Names
517-63-5CHEMBL601020(12R)-15-methoxy-11-methyl-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,14(19),15,17-hexaene5H-Benzo(g)-1,3-benzodioxolo(6,5,4-de)quinoline, 6,7,7a,8-tetrahydro-9-methoxy-7-methyl-, (R)-(12R)-15-methoxy-11-methyl-3,5-dioxa-11-azapentacyclo(10.7.1.02,6.08,20.014,19)icosa-1(20),2(6),7,14(19),15,17-hexaeneSCHEMBL25472587DTXSID90965972HY-N1219BDBM50306887
Minimized Energy
10.71
Molecular Weight
309.140
Molecular Volume
244.9
Molecular Weight
309.36
Num Macro Chains
0
Molecular Formula
C19H19NO3
Molecular Formula
C19H19NO3
Molecular Formula
C19H19NO3
Num Rotatable Bonds
1
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
23
Num Explicit Bonds
27
Num Negative Atoms
0
Num Positive Atoms
0
Link Ingredient Id
8509.0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
1
Molecular Polar Sasa
29.8686
Num Bridge Head Atoms
0
Num Chain Assemblies
2
Num Meso Stereo Atoms
0
Molecular Solubility
-3.713
Admet Ext Hepatotoxic
1.83334
Admet Unknown Alog P98
0
Molecular Surface Area
299.34
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
4
Molecular Polar Surface Area
30.93
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.059
Admet Ext Ppb Applicability#Md
9.19103
Fda Maximum Daily Dose (Fdamdd)
0.903
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
13.6935
Admet Ext Ppb Applicability#Mdpvalue
0.992756
Molecular Fractional Polar Surface Area
0.103
Admet Ext Hepatotoxic Applicability#Md
9.41747
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000057
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.263721
Quantitative Estimate Of Drug Likeness（Qed）
0.809