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Herb: 5Ingredient: 1Links: 5
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 27892
- Core Entity Id
- 34187
- Source Entity Count
- 1
- Preferred Name
- Nordentatin
- Name En
- Pubchem Id
- 5320206
- Smiles Canonical
- CC1(C=CC2=C(O1)C(=C3C(=C2O)C=CC(=O)O3)C(C)(C)C=C)C
- Molecular Formula
- C19H20O4
- Molecular Weight
- 312.3650
- Inchikey
- FREXEHTVBRSRGJ-UHFFFAOYSA-N
- Inchi
- InChI=1S/C19H20O4/c1-6-18(2,3)14-15(21)11-9-10-19(4,5)23-16(11)12-7-8-13(20)22-17(12)14/h6-10,21H,1H2,2-5H3
- Isomeric Smiles
- CC1(C=CC2=C(O1)C3=C(C(=C2O)C(C)(C)C=C)OC(=O)C=C3)C
- Cas Id
- Ob Score
- Mol Logp
- 4.1464
- Num H Donors
- 1
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.6680
- Polar Surface Area
- 55.7600
- Molecular Volume
- 257.9300
- Alogp
- 3.9110
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Nordentatin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Nordentatin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Nordentatin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
nordentatin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
17820-07-4
Role
alias
Source
HERB_v2
Preferred
No
Name
17820-07-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
2H,8H-Benzo(1,2-b:3,4-b')dipyran-8-one, 6-(1,1-dimethyl-2-propenyl)-5-hydroxy-2,2-dimethyl-
Role
alias
Source
HERB_v2
Preferred
No
Name
2H,8H-Benzo(1,2-b:3,4-b')dipyran-8-one, 6-(1,1-dimethyl-2-propenyl)-5-hydroxy-2,2-dimethyl-
Role
alias
Source
itcmdb_public
Preferred
No
Name
5-hydroxy-2,2-dimethyl-6-(2-methylbut-3-en-2-yl)pyrano[2,3-h]chromen-8-one
Role
alias
Source
HERB_v2
Preferred
No
Name
5-hydroxy-2,2-dimethyl-6-(2-methylbut-3-en-2-yl)pyrano[2,3-h]chromen-8-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS040735544
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS040735544
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL509649
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL509649
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID10170440
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID10170440
Role
alias
Source
itcmdb_public
Preferred
No
Name
nordentatin
Role
alias
Source
TCMBank
Preferred
No
Name
八朔蜜柑
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Citrus hassaku
Role
TCM_name2
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
17820-07-42H,8H-Benzo(1,2-b:3,4-b')dipyran-8-one, 6-(1,1-dimethyl-2-propenyl)-5-hydroxy-2,2-dimethyl-5-hydroxy-2,2-dimethyl-6-(2-methylbut-3-en-2-yl)pyrano[2,3-h]chromen-8-oneAKOS040735544CHEMBL509649DTXSID10170440八朔蜜柑Citrus hassaku
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN037317
Npass
NPC37009
Tcmid
15728
Tcm Id
23435
Pub Chem
53202065495613
Tcmbank
TCMBANKIN012379TCMBANKIN052414
Etcm Ingredient
Nordentatin
Itcmdb Generated
ITX-INGREDIENT-728E35F0A937ITX-INGREDIENT-034A426B7FCF
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.41009
Jx
2.3255
Jy
2.41508
Bic
0.68201
Cic
1.11346
Phi
3.44632
Sic
0.75385
Log D
3.909
Sc 0
23
Sc 1
25
Sc 2
40
Alog P
3.911
Chi 0
16.9912
Chi 1
10.6606
Chi 2
11.2077
In Ch I
InChI=1S/C19H20O4/c1-6-18(2,3)14-15(21)11-9-10-19(4,5)23-16(11)12-7-8-13(20)22-17(12)14/h6-10,21H,1H2,2-5H3
Mol Wt
312.365
Pmi X
190.575
Energy
36.28
Sc 3 C
15
Sc 3 P
53
Smiles
CC1(C=CC2=C(O1)C(=C3C(=C2O)C=CC(=O)O3)C(C)(C)C=C)C
Zagreb
130
Chi 3 C
3.37926
Chi 3 P
8.77656
Chi V 0
13.7658
Chi V 1
7.51251
Chi V 2
6.92829
Kappa 1
17.8112
Kappa 2
6.06374
Kappa 3
3.13278
Mol Log P
4.146400000000003
Sc 3 Ch
0
Alog P Mr
91.02
Chi 3 Ch
0
Dipole X
5.18524
Dipole Y
0.81246
Dipole Z
-0.05073
Iac Mean
1.35302
In Ch Ikey
FREXEHTVBRSRGJ-UHFFFAOYSA-N
Is Chiral
0
Tcm Name
八朔蜜柑
Admet Bbb
0.169
Chi V 3 C
1.96876
Chi V 3 P
4.21273
Es Sum D O
11.728
Es Sum T N
0
E Adj Equ
344.955
E Adj Mag
505.754
Hba Count
3
Hbd Count
1
Iac Total
58.1802
Jurs Rasa
0.80863
Jurs Rncg
0.2083
Jurs Rncs
6.29402
Jurs Rpcg
0.37
Jurs Rpcs
3.30649
Jurs Rpsa
0.19136
Jurs Sasa
485.661
Jurs Tasa
392.722
Jurs Tpsa
92.939
Num Atoms
23
Num Bonds
25
Num Rings
3
Shadow Xy
78.8033
Shadow Xz
51.1059
Shadow Yz
39.5818
Shadow Nu
2.14395
Tcm Name2
Citrus hassaku
V Adj Equ
238.776
V Adj Mag
282.193
Mol2 Path
/TCM_database/2003_3d_all/6369.mol2
Reference
6, 1521, 5048, 5367
Chi V 3 Ch
0
Dipole Mag
5.24875
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
10.819
Es Sum Ss O
11.448
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
15.8694
Kappa 2 Am
4.99486
Kappa 3 Am
2.48831
Num Hdonors
1
Num Chains
7
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
3
Num Rings7
0
Num Rings8
0
Es Count D O
1
Es Count T N
0
Es Sum Aa Ch
0
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
2.711
Es Sum Aas N
0
Es Sum D Ch2
3.834
Es Sum Dds N
0
Es Sum Ds Ch
8.5
Es Sum Dss C
-0.469
Es Sum S Ch3
7.669
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-345.575
Jurs Dpsa 3
48.1841
Jurs Fnsa 1
0.85577
Jurs Fnsa 2
-1.47804
Jurs Fnsa 3
-0.08919
Jurs Fpsa 1
0.14422
Jurs Fpsa 2
0.11321
Jurs Fpsa 3
0.01003
Jurs Pnsa 1
415.618
Jurs Pnsa 2
-717.822
Jurs Pnsa 3
-43.3128
Jurs Ppsa 1
70.0426
Jurs Ppsa 3
4.87138
Jurs Wnsa 1
201.849
Jurs Wnsa 2
-348.618
Jurs Wnsa 3
-21.0353
Jurs Wpsa 1
34.0169
Jurs Wpsa 3
2.36583
Num Pi Bonds
0
Admet Psa 2 D
55.976
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
0
Es Sum Ss Nh2
0
Es Sum Sss Ch
0
Es Sum Sss Nh
0
Es Sum Ssss C
-1.076
Es Sum Ssss N
0
Nplus O Count
4
Num H Donors
1
Admet Alog P98
3.911
Admet Ext Ppb
-0.620181
Drug Likeness
0.668
Es Count Aa Ch
0
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
6
Es Count Aas N
0
Es Count D Ch2
1
Es Count Dds N
0
Es Count Ds Ch
5
Es Count Dss C
1
Es Count S Ch3
4
Es Count S Nh2
0
Es Count S Nh3
0
Es Count Ss Nh
0
Es Count Sss N
0
Es Sum Sssss P
0
Num Hacceptors
4
Num Fragments
1
Num Hydrogens
20
Num Ring Bonds
16
Organic Count
23
Rad Of Gyration
2.80268
Shadow Xyfrac
0.63297
Shadow Xzfrac
0.67552
Shadow Yzfrac
0.68163
Strain Energy
24.32
Es Count Ss Ch2
0
Es Count Ss Nh2
0
Es Count Sss Ch
0
Es Count Sss Nh
0
Es Count Ssss C
2
Es Count Ssss N
0
Molecular Mass
312.136
Molecular Sasa
495.152
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
12.7357
Shadow Ylength
9.77544
Shadow Zlength
5.9403
Admet Bbb Level
1
Isomeric Smiles
CC1(C=CC2=C(O1)C3=C(C(=C2O)C(C)(C)C=C)OC(=O)C=C3)C
Molecular Savol
437.055
Num Atom Classes
21
Num Bridge Bonds
0
Num H Acceptors
4
Num Repeat Units
0
Admet Ext Cyp2 D6
-2.13403
Admet Solubility
-5.081
Canonical Smiles
CC1(C=CC2=C(O1)C3=C(C(=C2O)C(C)(C)C=C)OC(=O)C=C3)C
Herb Alias Names
17820-07-45-hydroxy-2,2-dimethyl-6-(2-methylbut-3-en-2-yl)pyrano[2,3-h]chromen-8-oneCHEMBL509649DTXSID10170440AKOS0407355442H,8H-Benzo(1,2-b:3,4-b')dipyran-8-one, 6-(1,1-dimethyl-2-propenyl)-5-hydroxy-2,2-dimethyl-
Minimized Energy
11.96
Molecular Weight
312.140
Molecular Volume
257.93
Molecular Weight
312.4 g/mol
Num Macro Chains
0
Molecular Formula
C19H20O4
Molecular Formula
C19H20O4
Molecular Formula
C19H20O4
Num Rotatable Bonds
2
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
23
Num Explicit Bonds
25
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
2
Molecular Polar Sasa
91.0535
Num Bridge Head Atoms
0
Num Chain Assemblies
4
Num Meso Stereo Atoms
0
Molecular Solubility
-5.023
Admet Ext Hepatotoxic
-3.58151
Admet Unknown Alog P98
0
Molecular Surface Area
333.8
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
1
Num H Acceptors Lipinski
4
Molecular Polar Surface Area
55.76
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.183
Admet Ext Ppb Applicability#Md
14.6751
Fda Maximum Daily Dose (Fdamdd)
0.576
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
18.9729
Admet Ext Ppb Applicability#Mdpvalue
0.000004
Molecular Fractional Polar Surface Area
0.167
Admet Ext Hepatotoxic Applicability#Md
12.2438
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.000058
Quantitative Estimate Of Drug Likeness（Qed）
0.668