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Herb: 5Ingredient: 1Links: 5
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 19476
- Core Entity Id
- 24829
- Source Entity Count
- 1
- Preferred Name
- Fulvine
- Name En
- Pubchem Id
- 442726
- Smiles Canonical
- CC1C(=O)OCC2=CCN3C2C(CC3)OC(=O)C(C1(C)O)C
- Molecular Formula
- C16H23NO5
- Molecular Weight
- 309.3620
- Inchikey
- PSUFRPOAICRSTC-ZLGRWFNRSA-N
- Inchi
- InChI=1S/C16H23NO5/c1-9-14(18)21-8-11-4-6-17-7-5-12(13(11)17)22-15(19)10(2)16(9,3)20/h4,9-10,12-13,20H,5-8H2,1-3H3/t9-,10+,12-,13-,16+/m1/s1
- Isomeric Smiles
- C[C@@H]1C(=O)OCC2=CCN3[C@H]2[C@@H](CC3)OC(=O)[C@@H]([C@@]1(C)O)C
- Cas Id
- Ob Score
- Mol Logp
- 0.4925
- Num H Donors
- 1
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.5180
- Polar Surface Area
- 76.0600
- Molecular Volume
- 252.4400
- Alogp
- 0.7880
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Fulvine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Fulvine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Fulvine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
fulvine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(1R,4R,5S,6S,16R)-5-hydroxy-4,5,6-trimethyl-2,8-dioxa-13-azatricyclo[8.5.1.013,16]hexadec-10-ene-3,7-dione
Role
alias
Source
HERB_v2
Preferred
No
Name
(1R,4R,5S,6S,16R)-5-hydroxy-4,5,6-trimethyl-2,8-dioxa-13-azatricyclo[8.5.1.013,16]hexadec-10-ene-3,7-dione
Role
alias
Source
itcmdb_public
Preferred
No
Name
57495-69-9
Role
alias
Source
HERB_v2
Preferred
No
Name
57495-69-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
6029-87-4
Role
alias
Source
HERB_v2
Preferred
No
Name
6029-87-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
8FS62J40NX
Role
alias
Source
HERB_v2
Preferred
No
Name
8FS62J40NX
Role
alias
Source
itcmdb_public
Preferred
No
Name
AC1L9DAT
Role
alias
Source
itcmdb_public
Preferred
No
Name
AC1L9DAT
Role
alias
Source
HERB_v2
Preferred
No
Name
C10304
Role
alias
Source
HERB_v2
Preferred
No
Name
C10304
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:5187
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:5187
Role
alias
Source
itcmdb_public
Preferred
No
Name
Isocromadurine
Role
alias
Source
itcmdb_public
Preferred
No
Name
Isocromadurine
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-8FS62J40NX
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-8FS62J40NX
Role
alias
Source
itcmdb_public
Preferred
No
Name
皱波状猪屎豆;暗黄猪屎豆;马都拉猪屎豆;圆锥猪屎豆
Role
TCM_name
Source
TCMBank
Preferred
No
Name
ZOU BO ZHUANG ZHU SHI DOU;MA DU LA ZHU SHI DOU;AN HUANG ZHU SHI DOU;YUAN ZHUI ZHU SHI DOU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Crispate Crotalaria*;Flavescent Crotalaria*;Madura Crotalaria*;Paniculate Crotalaria*
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(1R,4R,5S,6S,16R)-5-hydroxy-4,5,6-trimethyl-2,8-dioxa-13-azatricyclo[8.5.1.013,16]hexadec-10-ene-3,7-dione57495-69-96029-87-48FS62J40NXAC1L9DATC10304CHEBI:5187IsocromadurineUNII-8FS62J40NX皱波状猪屎豆;暗黄猪屎豆;马都拉猪屎豆;圆锥猪屎豆ZOU BO ZHUANG ZHU SHI DOU;MA DU LA ZHU SHI DOU;AN HUANG ZHU SHI DOU;YUAN ZHUI ZHU SHI DOUCrispate Crotalaria*;Flavescent Crotalaria*;Madura Crotalaria*;Paniculate Crotalaria*
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN026822
Npass
NPC308013
Tcmid
7993
Tcm Id
2004722642226434290
Pub Chem
442726
Tcmbank
TCMBANKIN009193TCMBANKIN052600
Etcm Ingredient
Fulvine
Itcmdb Generated
ITX-INGREDIENT-47C951FD92CFITX-INGREDIENT-DCF23481D036
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.73215
Jx
1.83058
Jy
1.9426
Bic
0.7849
Cic
0.72727
Phi
3.9696
Sic
0.83691
Log D
0.788
Sc 0
22
Sc 1
24
Sc 2
37
Alog P
0.788
Chi 0
16.0685
Chi 1
10.3194
Chi 2
10.1786
In Ch I
InChI=1S/C16H23NO5/c1-9-14(18)21-8-11-4-6-17-7-5-12(13(11)17)22-15(19)10(2)16(9,3)20/h4,9-10,12-13,20H,5-8H2,1-3H3/t9-,10+,12-,13-,16+/m1/s1
Mol Wt
309.362
Pmi X
131.986
Energy
58.78
Sc 3 C
12
Sc 3 P
51
Smiles
CC1C(=O)OCC2=CCN3C2C(CC3)OC(=O)C(C1(C)O)C
Zagreb
122
Chi 3 C
2.32653
Chi 3 P
9.17108
Chi V 0
13.2426
Chi V 1
7.84527
Chi V 2
6.75973
Kappa 1
16.8438
Kappa 2
6.13586
Kappa 3
2.92195
Mol Log P
0.4924999999999998
Sc 3 Ch
0
Alog P Mr
79.225
Chi 3 Ch
0
Dipole X
0.2083
Dipole Y
0.92898
Dipole Z
0.78916
Iac Mean
1.49959
In Ch Ikey
PSUFRPOAICRSTC-ZLGRWFNRSA-N
Is Chiral
0
Tcm Name
皱波状猪屎豆;暗黄猪屎豆;马都拉猪屎豆;圆锥猪屎豆
Admet Bbb
-1.123
Chi V 3 C
1.30201
Chi V 3 P
5.52331
Es Sum D O
24.62
Es Sum T N
0
E Adj Equ
318.662
E Adj Mag
459.5
Hba Count
4
Hbd Count
0
Iac Total
67.4818
Jurs Rasa
0.73753
Jurs Rncg
0.1874
Jurs Rncs
6.14437
Jurs Rpcg
0.2645
Jurs Rpcs
0.76661
Jurs Rpsa
0.26246
Jurs Sasa
441.441
Jurs Tasa
325.577
Jurs Tpsa
115.864
Num Atoms
22
Num Bonds
24
Num Rings
3
Shadow Xy
71.298
Shadow Xz
50.2134
Shadow Yz
36.2516
Shadow Nu
1.87816
Tcm Name2
ZOU BO ZHUANG ZHU SHI DOU;MA DU LA ZHU SHI DOU;AN HUANG ZHU SHI DOU;YUAN ZHUI ZHU SHI DOU
V Adj Equ
225.723
V Adj Mag
268.078
Mol2 Path
/TCM_database/2003_3d_all/3161.mol2
Reference
658
Chi V 3 Ch
0
Dipole Mag
1.2366
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
10.611
Es Sum Ss O
11.053
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
15.802
Kappa 2 Am
5.52661
Kappa 3 Am
2.57413
Num Hdonors
1
Num Chains
6
Num Rings3
0
Num Rings4
0
Num Rings5
2
Num Rings6
0
Num Rings7
0
Num Rings8
0
Es Count D O
2
Es Count T N
0
Es Sum Aa Ch
0
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
0
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
2.043
Es Sum Dss C
0.051
Es Sum S Ch3
4.672
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
2.227
Jurs Dpsa 1
-161.754
Jurs Dpsa 3
49.2559
Jurs Fnsa 1
0.68321
Jurs Fnsa 2
-1.41626
Jurs Fnsa 3
-0.09645
Jurs Fpsa 1
0.31678
Jurs Fpsa 2
0.31967
Jurs Fpsa 3
0.01513
Jurs Pnsa 1
301.597
Jurs Pnsa 2
-625.195
Jurs Pnsa 3
-42.5735
Jurs Ppsa 1
139.844
Jurs Ppsa 3
6.68233
Jurs Wnsa 1
133.137
Jurs Wnsa 2
-275.987
Jurs Wnsa 3
-18.7937
Jurs Wpsa 1
61.7327
Jurs Wpsa 3
2.94985
Num Pi Bonds
0
Tcm Name En
Crispate Crotalaria*;Flavescent Crotalaria*;Madura Crotalaria*;Paniculate Crotalaria*
Admet Psa 2 D
76.629
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
2
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
2.626
Es Sum Ss Nh2
0
Es Sum Sss Ch
-1.824
Es Sum Sss Nh
0
Es Sum Ssss C
-1.5
Es Sum Ssss N
0
Nplus O Count
6
Num H Donors
1
Admet Alog P98
0.788
Admet Ext Ppb
-6.05517
Drug Likeness
0.518
Es Count Aa Ch
0
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
0
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
1
Es Count Dss C
3
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
6
Num Fragments
1
Num Hydrogens
23
Num Ring Bonds
18
Organic Count
22
Rad Of Gyration
2.78651
Shadow Xyfrac
0.70775
Shadow Xzfrac
0.65572
Shadow Yzfrac
0.67587
Strain Energy
23.3
Es Count Ss Ch2
4
Es Count Ss Nh2
0
Es Count Sss Ch
4
Es Count Sss Nh
0
Es Count Ssss C
1
Es Count Ssss N
0
Molecular Mass
309.158
Molecular Sasa
479.522
Num Metal Atoms
0
Num Rings9 Plus
1
Shadow Xlength
11.9926
Shadow Ylength
8.40005
Shadow Zlength
6.38529
Admet Bbb Level
3
Isomeric Smiles
C[C@@H]1C(=O)OCC2=CCN3[C@H]2[C@@H](CC3)OC(=O)[C@@H]([C@@]1(C)O)C
Molecular Savol
414.687
Num Atom Classes
22
Num Bridge Bonds
0
Num H Acceptors
6
Num Repeat Units
0
Admet Ext Cyp2 D6
-7.19416
Admet Solubility
-2.601
Canonical Smiles
CC1C(=O)OCC2=CCN3C2C(CC3)OC(=O)C(C1(C)O)C
Herb Alias Names
Isocromadurine6029-87-48FS62J40NX57495-69-9C10304(1R,4R,5S,6S,16R)-5-hydroxy-4,5,6-trimethyl-2,8-dioxa-13-azatricyclo[8.5.1.013,16]hexadec-10-ene-3,7-dioneAC1L9DATUNII-8FS62J40NXCHEBI:5187
Minimized Energy
35.48
Molecular Weight
309.160
Molecular Volume
252.44
Molecular Weight
309.36 g/mol
Num Macro Chains
0
Molecular Formula
C16H23NO5
Molecular Formula
C16H23NO5
Molecular Formula
C16H23NO5
Num Rotatable Bonds
0
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
22
Num Explicit Bonds
24
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
0
Molecular Polar Sasa
113.018
Num Bridge Head Atoms
0
Num Chain Assemblies
5
Num Meso Stereo Atoms
0
Molecular Solubility
-1.288
Admet Ext Hepatotoxic
20.5362
Admet Unknown Alog P98
0
Molecular Surface Area
318.26
Num Explicit Hydrogens
0
Num H Donors Lipinski
1
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
3
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
6
Molecular Polar Surface Area
76.06
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.235
Admet Ext Ppb Applicability#Md
13.941
Fda Maximum Daily Dose (Fdamdd)
0.579
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
13.504
Admet Ext Ppb Applicability#Mdpvalue
0.000136
Molecular Fractional Polar Surface Area
0.238
Admet Ext Hepatotoxic Applicability#Md
8.84978
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.00009
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.533462
Quantitative Estimate Of Drug Likeness（Qed）
0.518