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Herb: 5Ingredient: 1Links: 5
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 16711
- Core Entity Id
- 21745
- Source Entity Count
- 1
- Preferred Name
- Dentatin
- Name En
- Pubchem Id
- 342801
- Smiles Canonical
- C=CC(C)(C)c1c(OC)c2c(c3ccc(=O)oc13)OC(C)(C)C=C2
- Molecular Formula
- C20H22O4
- Molecular Weight
- 326.3920
- Inchikey
- QBFYQVZGIDUNIY-UHFFFAOYSA-N
- Inchi
- InChI=1S/C20H22O4/c1-7-19(2,3)15-17-12(8-9-14(21)23-17)16(22-6)13-10-11-20(4,5)24-18(13)15/h7-11H,1H2,2-6H3
- Isomeric Smiles
- CC1(C=CC2=C(C3=C(C(=C2O1)C(C)(C)C=C)OC(=O)C=C3)OC)C
- Cas Id
- Ob Score
- Mol Logp
- 4.4494
- Num H Donors
- 0
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.6170
- Polar Surface Area
- 44.7600
- Molecular Volume
- 269.2500
- Alogp
- 4.1360
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Dentatin
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Dentatin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Dentatin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Dentatin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Dentatin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Poncitrin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Poncitrin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Poncitrin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Poncitrin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
枳根皮
Role
TCM_name
Source
TCMBank
Preferred
No
Name
枳根皮; 山黄皮; 橙子; 野黄皮; 野黄皮
Role
TCM_name
Source
TCMBank
Preferred
No
Name
ZHI GEN PI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
ZHI GEN PI; SHAN HUANG PI; CHENG ZI; YE HUANG PI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Trifoliate-orange Root-bark
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Trifoliate-orange Root-bark; Hollowed Wampee; Fragrant Citrus; Henry Wampee; Dunn Wampee
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
10-(1,1-Dimethyl-allyl)-5-methoxy-8,8-dimethyl-8H-pyrano(3,2-g)chromen-2-one
Role
alias
Source
HERB_v2
Preferred
No
Name
10-(1,1-Dimethyl-allyl)-5-methoxy-8,8-dimethyl-8H-pyrano(3,2-g)chromen-2-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
22980-57-0
Role
alias
Source
HERB_v2
Preferred
No
Name
22980-57-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
5-methoxy-2,2-dimethyl-10-(2-methylbut-3-en-2-yl)pyrano[3,2-g]chromen-8-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
5-methoxy-2,2-dimethyl-10-(2-methylbut-3-en-2-yl)pyrano[3,2-g]chromen-8-one
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:69939
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:69939
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID80177527
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID80177527
Role
alias
Source
HERB_v2
Preferred
No
Name
Dentatin
Role
alias
Source
HERB_v2
Preferred
No
Name
Dentatin
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC 380684
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC 380684
Role
alias
Source
itcmdb_public
Preferred
No
Name
Poncitrin
Role
alias
Source
HERB_v2
Preferred
No
Name
Poncitrin
Role
alias
Source
itcmdb_public
Preferred
No
Name
dentatin
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
Poncitrin枳根皮枳根皮; 山黄皮; 橙子; 野黄皮; 野黄皮ZHI GEN PIZHI GEN PI; SHAN HUANG PI; CHENG ZI; YE HUANG PITrifoliate-orange Root-barkTrifoliate-orange Root-bark; Hollowed Wampee; Fragrant Citrus; Henry Wampee; Dunn Wampee10-(1,1-Dimethyl-allyl)-5-methoxy-8,8-dimethyl-8H-pyrano(3,2-g)chromen-2-one22980-57-05-methoxy-2,2-dimethyl-10-(2-methylbut-3-en-2-yl)pyrano[3,2-g]chromen-8-oneCHEBI:69939DTXSID80177527NSC 380684
Cross References
Trusted external identifiers retained for this final record.
Cas
22980-57-0
Herb
HBIN023327HBIN040541
Npass
NPC274943NPC289316
Tcmid
318285133
Sym Map
SMIT23492
Tcm Id
168222369
Pub Chem
342801
Tcmbank
TCMBANKIN007675TCMBANKIN011086TCMBANKIN054120TCMBANKIN059481
Etcm Ingredient
Poncitrin
Itcmdb Generated
ITX-INGREDIENT-7076C5A32D63ITX-INGREDIENT-98337503B18CITX-INGREDIENT-E37913D48444ITX-INGREDIENT-EA4C8650F00F
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.5535
Jx
2.349982.3642
Jy
2.450362.46476
Bic
0.70444
Cic
1.03145
Phi
3.86999
Sic
0.77503
Log D
4.136
Sc 0
24
Sc 1
26
Sc 2
41
Type
Other ingredients
Alog P
4.136
Chi 0
17.6983
Chi 1
11.1986
Chi 2
11.4207
In Ch I
InChI=1S/C20H22O4/c1-7-19(2,3)15-17-12(8-9-14(21)23-17)16(22-6)13-10-11-20(4,5)24-18(13)15/h7-11H,1H2,2-6H3
Mol Wt
326.3920000000001
Pmi X
234.474238.762
Energy
50.4179.01
Sc 3 C
15
Sc 3 P
55
Smiles
C([H])([H])([H])C(C([H])([H])[H])(C([H])=C([H])[H])c1c2c(C([H])=C([H])C(=O)O2)c(OC(C([H])([H])[H])(C([H])([H])[H])C([H])=C3[H])c3c1OC([H])([H])[H]C1([H])=C([H])c(c(OC([H])([H])[H])c(C([H])=C([H])C(=O)O2)c2c3C(C([H])=C([H])[H])(C([H])([H])[H])C([H])([H])[H])c3OC1(C([H])([H])[H])C([H])([H])[H]CC1(C=CC2=C(C3=C(C(=C2O1)C(C)(C)C=C)OC(=O)C=C3)OC)C
Zagreb
134
Chi 3 C
3.32289
Chi 3 P
9.01738
Chi V 0
14.7269
Chi V 1
7.90128
Chi V 2
7.11293
Kappa 1
18.7811
Kappa 2
6.62224
Kappa 3
3.35999
Mol Log P
4.449400000000004
Sc 3 Ch
0
Version
v2
Alog P Mr
95.79
Chi 3 Ch
0
Dipole X
-1.580392.46529
Dipole Y
-4.555072.72003
Dipole Z
-0.24894-0.28849
Iac Mean
1.33777
In Ch Ikey
QBFYQVZGIDUNIY-UHFFFAOYSA-N
Is Chiral
0
Suppress
0
Tcm Name
枳根皮枳根皮; 山黄皮; 橙子; 野黄皮; 野黄皮
Admet Bbb
0.427
Chi V 3 C
1.96389
Chi V 3 P
4.39662
Es Sum D O
11.857
Es Sum T N
0
E Adj Equ
360.37
E Adj Mag
521.319
Hba Count
4
Hbd Count
0
Iac Total
61.5378
Jurs Rasa
0.856990.86118
Jurs Rncg
0.202780.20296
Jurs Rncs
1.739762.39006
Jurs Rpcg
0.34948
Jurs Rpcs
3.207543.37636
Jurs Rpsa
0.138810.143
Jurs Sasa
503.627504.543
Jurs Tasa
431.607434.506
Jurs Tpsa
70.03772.0201
Num Atoms
24
Num Bonds
26
Num Rings
3
Shadow Xy
83.673984.5795
Shadow Xz
50.880151.7133
Shadow Yz
43.268746.5385
Shadow Nu
2.140072.19426
Tcm Name2
ZHI GEN PIZHI GEN PI; SHAN HUANG PI; CHENG ZI; YE HUANG PI
V Adj Equ
251.94
V Adj Mag
296.423
Mol2 Path
/TCM_database/2003_3d_all/2151.mol2/TCM_database/2003_3d_all/6984.mol2
Reference
66, 1521, 5367, 5048
Chi V 3 Ch
0
Dipole Mag
3.682314.82786
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
17.438
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
16.8341
Kappa 2 Am
5.51736
Kappa 3 Am
2.70248
Num Hdonors
0
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
4.189
Es Sum Aas N
0
Es Sum D Ch2
3.9233.941
Es Sum Dds N
0
Es Sum Ds Ch
8.9628.977
Es Sum Dss C
-0.407
Es Sum S Ch3
9.589.599
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-239.398-259.152
Jurs Dpsa 3
41.73542.32
Jurs Fnsa 1
0.737670.75681
Jurs Fnsa 2
-1.26551-1.29835
Jurs Fnsa 3
-0.06808-0.06842
Jurs Fpsa 1
0.243180.26232
Jurs Fpsa 2
0.202110.21802
Jurs Fpsa 3
0.014640.01561
Jurs Pnsa 1
371.513381.847
Jurs Pnsa 2
-637.343-655.072
Jurs Pnsa 3
-34.3469-34.4561
Jurs Ppsa 1
122.695132.115
Jurs Ppsa 3
7.388167.86387
Jurs Wnsa 1
187.104192.658
Jurs Wnsa 2
-320.983-330.512
Jurs Wnsa 3
-17.3295-17.3531
Jurs Wpsa 1
61.90566.5366
Jurs Wpsa 3
3.727643.96046
Num Pi Bonds
0
Tcm Name En
Trifoliate-orange Root-bark Trifoliate-orange Root-bark; Hollowed Wampee; Fragrant Citrus; Henry Wampee; Dunn Wampee
Admet Psa 2 D
44.091
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
0
Es Sum Ss Nh2
0
Es Sum Sss Ch
0
Es Sum Sss Nh
0
Es Sum Ssss C
-0.896-0.917
Es Sum Ssss N
0
Nplus O Count
4
Num H Donors
0
Admet Alog P98
4.136
Admet Ext Ppb
0.044436
Drug Likeness
0.617
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
5
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
22
Num Ring Bonds
16
Organic Count
24
Rad Of Gyration
2.715852.72468
Shadow Xyfrac
0.552690.59608
Shadow Xzfrac
0.685120.68888
Shadow Yzfrac
0.650810.67636
Strain Energy
25.7245.28
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
326.152
Molecular Sasa
521.703
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
12.572312.8694
Shadow Ylength
10.907412.1721
Shadow Zlength
5.865035.87469
Admet Bbb Level
1
Isomeric Smiles
CC1(C=CC2=C(C3=C(C(=C2O1)C(C)(C)C=C)OC(=O)C=C3)OC)C
Molecular Savol
458.741
Num Atom Classes
22
Num Bridge Bonds
0
Num H Acceptors
4
Num Repeat Units
0
Admet Ext Cyp2 D6
-1.89372
Admet Solubility
-5.69-5.696
Canonical Smiles
CC1(C=CC2=C(C3=C(C(=C2O1)C(C)(C)C=C)OC(=O)C=C3)OC)C
Herb Alias Names
Poncitrin22980-57-0NSC 3806845-methoxy-2,2-dimethyl-10-(2-methylbut-3-en-2-yl)pyrano[3,2-g]chromen-8-oneCHEBI:69939DTXSID8017752710-(1,1-Dimethyl-allyl)-5-methoxy-8,8-dimethyl-8H-pyrano(3,2-g)chromen-2-oneNSC380684NSC-380684
Minimized Energy
24.6933.73
Molecular Weight
326.150
Molecular Volume
269.25275.77
Molecular Weight
326.386326.4 g/mol
Num Macro Chains
0
Molecular Formula
C20H22O4
Molecular Formula
C20H22O4
Molecular Formula
C20H22O4
Num Rotatable Bonds
3
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
24
Num Explicit Bonds
26
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
3
Molecular Polar Sasa
61.5827
Num Bridge Head Atoms
0
Num Chain Assemblies
4
Num Meso Stereo Atoms
0
Molecular Solubility
-5.788-5.789
Admet Ext Hepatotoxic
-4.48905
Admet Unknown Alog P98
0
Molecular Surface Area
357.87
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
44.76
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.118
Admet Ext Ppb Applicability#Md
13.9872
Fda Maximum Daily Dose (Fdamdd)
0.387
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
19.3491
Admet Ext Ppb Applicability#Mdpvalue
0.000111
Molecular Fractional Polar Surface Area
0.125
Admet Ext Hepatotoxic Applicability#Md
12.2752
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.0000515.1e-05
Quantitative Estimate Of Drug Likeness（Qed）
0.617