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Herb: 3Ingredient: 1Links: 3
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 36926
- Core Entity Id
- 44242
- Source Entity Count
- 1
- Preferred Name
- Xylopinine
- Name En
- Pubchem Id
- 226520
- Smiles Canonical
- COC1=C(C=C2C3CC4=CC(=C(C=C4CN3CCC2=C1)OC)OC)OC
- Molecular Formula
- C21H25NO4
- Molecular Weight
- 355.4340
- Inchikey
- YOAUKNYXWBTMMF-KRWDZBQOSA-N
- Inchi
- InChI=1S/C21H25NO4/c1-23-18-8-13-5-6-22-12-15-10-20(25-3)19(24-2)9-14(15)7-17(22)16(13)11-21(18)26-4/h8-11,17H,5-7,12H2,1-4H3/t17-/m0/s1
- Isomeric Smiles
- COC1=C(C=C2[C@@H]3CC4=CC(=C(C=C4CN3CCC2=C1)OC)OC)OC
- Cas Id
- Ob Score
- Mol Logp
- 3.3765
- Num H Donors
- 0
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.8410
- Polar Surface Area
- 40.1600
- Molecular Volume
- 298.0600
- Alogp
- 3.5990
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Xylopinine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Xylopinine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Xylopinine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
xylopinine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(-)-Xylopinine
Role
alias
Source
HERB_v2
Preferred
No
Name
(-)-Xylopinine
Role
alias
Source
itcmdb_public
Preferred
No
Name
523-02-4
Role
alias
Source
HERB_v2
Preferred
No
Name
523-02-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:10084
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:10084
Role
alias
Source
itcmdb_public
Preferred
No
Name
Govanine methyl ether
Role
alias
Source
HERB_v2
Preferred
No
Name
Govanine methyl ether
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC17067
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC17067
Role
alias
Source
HERB_v2
Preferred
No
Name
Norcoralydine
Role
alias
Source
HERB_v2
Preferred
No
Name
Norcoralydine
Role
alias
Source
itcmdb_public
Preferred
No
Name
O,O-Dimethylgovadine
Role
alias
Source
itcmdb_public
Preferred
No
Name
O,O-Dimethylgovadine
Role
alias
Source
HERB_v2
Preferred
No
Name
O-Methylgovanine
Role
alias
Source
HERB_v2
Preferred
No
Name
O-Methylgovanine
Role
alias
Source
itcmdb_public
Preferred
No
Name
S-(-)-Xylopinine
Role
alias
Source
itcmdb_public
Preferred
No
Name
S-(-)-Xylopinine
Role
alias
Source
HERB_v2
Preferred
No
Name
黄叶地不容
Role
TCM_name
Source
TCMBank
Preferred
No
Name
HUANG YE DI BU RONG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
GreenyeIIow Stephania
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(-)-Xylopinine523-02-4CHEBI:10084Govanine methyl etherNSC17067NorcoralydineO,O-DimethylgovadineO-MethylgovanineS-(-)-Xylopinine黄叶地不容HUANG YE DI BU RONGGreenyeIIow Stephania
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN048530
Npass
NPC136860
Tcmid
22804
Tcm Id
137631376481
Pub Chem
226520
Tcmbank
TCMBANKIN026421TCMBANKIN057601
Etcm Ingredient
Xylopinine
Itcmdb Generated
ITX-INGREDIENT-92C2AD1C2BC0ITX-INGREDIENT-BAE3DAAA36EF
Attributes
Merged source attributes and domain-specific metadata.
Ic
2.94461
Jx
1.68867
Jy
1.7681
Bic
0.57407
Cic
1.75582
Phi
4.81733
Sic
0.62645
Log D
3.599
Sc 0
26
Sc 1
29
Sc 2
42
Alog P
3.599
Chi 0
18.2588
Chi 1
12.6769
Chi 2
11.0329
In Ch I
InChI=1S/C21H25NO4/c1-23-18-8-13-5-6-22-12-15-10-20(25-3)19(24-2)9-14(15)7-17(22)16(13)11-21(18)26-4/h8-11,17H,5-7,12H2,1-4H3/t17-/m0/s1
Mol Wt
355.4340000000001
Pmi X
159.027
Energy
42.11
Sc 3 C
10
Sc 3 P
61
Smiles
COC1=C(C=C2C3CC4=CC(=C(C=C4CN3CCC2=C1)OC)OC)OC
Zagreb
142
Chi 3 C
1.60549
Chi 3 P
10.3385
Chi V 0
15.7954
Chi V 1
8.90712
Chi V 2
6.8223
Kappa 1
19.3222
Kappa 2
8.16326
Kappa 3
3.56033
Mol Log P
3.376500000000003
Sc 3 Ch
0
Alog P Mr
101.354
Chi 3 Ch
0
Dipole X
-0.14152
Dipole Y
0.89729
Dipole Z
0.53367
Iac Mean
1.43056
In Ch Ikey
YOAUKNYXWBTMMF-KRWDZBQOSA-N
Is Chiral
0
Tcm Name
黄叶地不容
Admet Bbb
0.34
Chi V 3 C
0.8456
Chi V 3 P
5.60599
Es Sum D O
0
Es Sum T N
0
E Adj Equ
394.108
E Adj Mag
536.955
Hba Count
4
Hbd Count
0
Iac Total
72.9586
Jurs Rasa
0.87941
Jurs Rncg
0.17964
Jurs Rncs
3.65711
Jurs Rpcg
0.15992
Jurs Rpcs
1.12013
Jurs Rpsa
0.12058
Jurs Sasa
550.113
Jurs Tasa
483.777
Jurs Tpsa
66.3358
Num Atoms
26
Num Bonds
29
Num Rings
4
Shadow Xy
101.514
Shadow Xz
53.1521
Shadow Yz
31.3864
Shadow Nu
3.96466
Tcm Name2
HUANG YE DI BU RONG
V Adj Equ
285.467
V Adj Mag
339.763
Mol2 Path
/TCM_database/2003_3d_all/9021.mol2
Reference
661, 658
Chi V 3 Ch
0
Dipole Mag
1.05355
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
21.995
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
17.6437
Kappa 2 Am
7.09887
Kappa 3 Am
2.9936
Num Hdonors
0
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
8.529
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
8.543
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
6.757
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
2.544
Jurs Dpsa 1
122.296
Jurs Dpsa 3
40.2696
Jurs Fnsa 1
0.38884
Jurs Fnsa 2
-0.75014
Jurs Fnsa 3
-0.04699
Jurs Fpsa 1
0.61115
Jurs Fpsa 2
0.40152
Jurs Fpsa 3
0.02621
Jurs Pnsa 1
213.908
Jurs Pnsa 2
-412.658
Jurs Pnsa 3
-25.847
Jurs Ppsa 1
336.204
Jurs Ppsa 3
14.4226
Jurs Wnsa 1
117.674
Jurs Wnsa 2
-227.008
Jurs Wnsa 3
-14.2188
Jurs Wpsa 1
184.95
Jurs Wpsa 3
7.93405
Num Pi Bonds
0
Tcm Name En
GreenyeIIow Stephania
Admet Psa 2 D
39.072
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
4
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
3.946
Es Sum Ss Nh2
0
Es Sum Sss Ch
0.35
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
5
Num H Donors
0
Admet Alog P98
3.599
Admet Ext Ppb
-1.82182
Drug Likeness
0.841
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
4
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
25
Num Ring Bonds
21
Organic Count
26
Rad Of Gyration
3.09902
Shadow Xyfrac
0.63265
Shadow Xzfrac
0.77796
Shadow Yzfrac
0.77551
Strain Energy
34.97
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
355.178
Molecular Sasa
578.247
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
16.4582
Shadow Ylength
9.74939
Shadow Zlength
4.15122
Admet Bbb Level
1
Isomeric Smiles
COC1=C(C=C2[C@@H]3CC4=CC(=C(C=C4CN3CCC2=C1)OC)OC)OC
Molecular Savol
503.078
Num Atom Classes
26
Num Bridge Bonds
0
Num H Acceptors
5
Num Repeat Units
0
Admet Ext Cyp2 D6
-4.87726
Admet Solubility
-5.07
Canonical Smiles
COC1=C(C=C2C3CC4=CC(=C(C=C4CN3CCC2=C1)OC)OC)OC
Herb Alias Names
Norcoralydine(-)-XylopinineO-MethylgovanineO,O-DimethylgovadineGovanine methyl etherS-(-)-Xylopinine523-02-4NSC17067CHEBI:10084
Minimized Energy
7.14
Molecular Weight
355.180
Molecular Volume
298.06
Molecular Weight
355.4 g/mol
Num Macro Chains
0
Molecular Formula
C21H25NO4
Molecular Formula
C21H25NO4
Molecular Formula
C21H25NO4
Num Rotatable Bonds
4
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
26
Num Explicit Bonds
29
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
4
Molecular Polar Sasa
35.8993
Num Bridge Head Atoms
0
Num Chain Assemblies
4
Num Meso Stereo Atoms
0
Molecular Solubility
-4.526
Admet Ext Hepatotoxic
1.78607
Admet Unknown Alog P98
0
Molecular Surface Area
375.69
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
5
Molecular Polar Surface Area
40.16
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.062
Admet Ext Ppb Applicability#Md
9.86059
Fda Maximum Daily Dose (Fdamdd)
0.923
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
10.416
Admet Ext Ppb Applicability#Mdpvalue
0.933297
Molecular Fractional Polar Surface Area
0.106
Admet Ext Hepatotoxic Applicability#Md
8.67572
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.061485
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.621253
Quantitative Estimate Of Drug Likeness（Qed）
0.841