ITCMDBv1
IngredientID 2948

3-(1,1-dimethyl allyl) herniarin

C15H16O3

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Herb: 3Ingredient: 1Target: 1Links: 5
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
2948
Core Entity Id
6465
Source Entity Count
1
Preferred Name
3-(1,1-dimethyl allyl) herniarin
Name En
Pubchem Id
182622
Smiles Canonical
CC(C)(C=C)C1=CC2=C(C=C(C=C2)OC)OC1=O
Molecular Formula
C15H16O3
Molecular Weight
244.2900
Inchikey
BTXKAWICQLJRID-UHFFFAOYSA-N
Inchi
InChI=1S/C15H16O3/c1-5-15(2,3)12-8-10-6-7-11(17-4)9-13(10)18-14(12)16/h5-9H,1H2,2-4H3
Isomeric Smiles
CC(C)(C=C)C1=CC2=C(C=C(C=C2)OC)OC1=O
Cas Id
Ob Score
Mol Logp
3.2652
Num H Donors
0
Num H Acceptors
3
Num Rotatable Bonds
3
Drug Likeness
0.6140
Polar Surface Area
35.5300
Molecular Volume
199.6200
Alogp
3.3090

Names

Preferred names, aliases, and source labels retained in the final schema.

Name
3-(1,1-Dimethyl Allyl) Herniarin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
3-(1,1-Dimethyl allyl) herniarin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
3-(1,1-dimethyl allyl) herniarin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
3-(1,1-dimethyl allyl) herniarin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
3-(1,1-dimethyl allyl) herniarin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
20958-63-8
Role
alias
Source
HERB_v2
Preferred
No
Name
20958-63-8
Role
alias
Source
TCMBank
Preferred
No
Name
20958-63-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-(1,1-Dimethyl allyl) herniarin
Role
alias
Source
TCMBank
Preferred
No
Name
3-(1,1-Dimethyl-2-propenyl)-7-methoxy-2H-1-benzopyran-2-one
Role
alias
Source
HERB_v2
Preferred
No
Name
3-(1,1-Dimethyl-2-propenyl)-7-methoxy-2H-1-benzopyran-2-one
Role
alias
Source
TCMBank
Preferred
No
Name
3-(1,1-Dimethyl-2-propenyl)-7-methoxy-2H-1-benzopyran-2-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-(1,1-Dimethylallyl)-7-methoxycoumarin
Role
alias
Source
HERB_v2
Preferred
No
Name
3-(1,1-Dimethylallyl)-7-methoxycoumarin
Role
alias
Source
TCMBank
Preferred
No
Name
3-(1,1-Dimethylallyl)-7-methoxycoumarin
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-(1,1-Dimethylallyl)herniarin
Role
alias
Source
HERB_v2
Preferred
No
Name
3-(1,1-Dimethylallyl)herniarin
Role
alias
Source
itcmdb_public
Preferred
No
Name
7-Methoxy-3-(2-methylbut-3-en-2-yl)-1-benzopyran-2-one
Role
alias
Source
HERB_v2
Preferred
No
Name
7-Methoxy-3-(2-methylbut-3-en-2-yl)-1-benzopyran-2-one
Role
alias
Source
TCMBank
Preferred
No
Name
7-Methoxy-3-(2-methylbut-3-en-2-yl)-1-benzopyran-2-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
7-methoxy-3-(2-methylbut-3-en-2-yl)-2H-chromen-2-one
Role
alias
Source
HERB_v2
Preferred
No
Name
7-methoxy-3-(2-methylbut-3-en-2-yl)-2H-chromen-2-one
Role
alias
Source
TCMBank
Preferred
No
Name
7-methoxy-3-(2-methylbut-3-en-2-yl)-2H-chromen-2-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
7-methoxy-3-(2-methylbut-3-en-2-yl)chromen-2-one
Role
alias
Source
TCMBank
Preferred
No
Name
7-methoxy-3-(2-methylbut-3-en-2-yl)chromen-2-one
Role
alias
Source
HERB_v2
Preferred
No
Name
7-methoxy-3-(2-methylbut-3-en-2-yl)chromen-2-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
AC1L4BBZ
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:174264
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:174264
Role
alias
Source
itcmdb_public
Preferred
No
Name
CTK1A5922
Role
alias
Source
TCMBank
Preferred
No
Name
DTXSID70175138
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID70175138
Role
alias
Source
TCMBank
Preferred
No
Name
DTXSID70175138
Role
alias
Source
itcmdb_public
Preferred
No
Name
臭草
Role
TCM_name
Source
TCMBank
Preferred
No
Name
CHOU CAO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Common Rue
Role
TCM_name_en
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

20958-63-83-(1,1-Dimethyl-2-propenyl)-7-methoxy-2H-1-benzopyran-2-one3-(1,1-Dimethylallyl)-7-methoxycoumarin3-(1,1-Dimethylallyl)herniarin7-Methoxy-3-(2-methylbut-3-en-2-yl)-1-benzopyran-2-one7-methoxy-3-(2-methylbut-3-en-2-yl)-2H-chromen-2-one7-methoxy-3-(2-methylbut-3-en-2-yl)chromen-2-oneAC1L4BBZCHEBI:174264CTK1A5922DTXSID70175138臭草CHOU CAOCommon Rue

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN006904
Npass
NPC102285
Tcmid
258456305
Sym Map
SMIT18984
Pub Chem
182622
Tcmbank
TCMBANKIN015120TCMBANKIN055772
Etcm Ingredient
3-(1,1-Dimethyl allyl) herniarin
Itcmdb Generated
ITX-INGREDIENT-439D9F8D21C0ITX-INGREDIENT-8E23F3FB6A96

Attributes

Merged source attributes and domain-specific metadata.

Ic
3.9477
Jx
2.4275
Jy
2.52544
Bic
0.85009
Cic
0.22222
Phi
3.19716
Sic
0.9467
Log D
3.309
Sc 0
18
Sc 1
19
Sc 2
28
Type
Other ingredients
Alog P
3.309
Chi 0
13.3365
Chi 1
8.47469
Chi 2
8.0048
In Ch I
InChI=1S/C15H16O3/c1-5-15(2,3)12-8-10-6-7-11(17-4)9-13(10)18-14(12)16/h5-9H,1H2,2-4H3
Mol Wt
244.29
Pmi X
63.1844
Energy
101.19
Sc 3 C
9
Sc 3 P
36
Smiles
CC(C)(C=C)C1=CC2=C(C=C(C=C2)OC)OC1=O
Zagreb
94
Chi 3 C
1.94148
Chi 3 P
6.6589
Chi V 0
10.8186
Chi V 1
5.73705
Chi V 2
4.7771
Kappa 1
14.41
Kappa 2
5.55102
Kappa 3
2.96296
Mol Log P
3.265200000000003
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
70.638
Chi 3 Ch
0
Dipole X
-0.36035
Dipole Y
1.14496
Dipole Z
-0.15693
Iac Mean
1.34163
In Ch Ikey
BTXKAWICQLJRID-UHFFFAOYSA-N
Is Chiral
0
Suppress
0
Tcm Name
臭草
Admet Bbb
0.312
Chi V 3 C
1.15148
Chi V 3 P
3.14762
Es Sum D O
11.983
Es Sum T N
0
E Adj Equ
224.729
E Adj Mag
325.212
Hba Count
3
Hbd Count
0
Iac Total
45.6155
Jurs Rasa
0.78378
Jurs Rncg
0.26981
Jurs Rncs
6.18657
Jurs Rpcg
0.52234
Jurs Rpcs
3.28015
Jurs Rpsa
0.21621
Jurs Sasa
417.55
Jurs Tasa
327.268
Jurs Tpsa
90.2823
Num Atoms
18
Num Bonds
19
Num Rings
2
Shadow Xy
64.7923
Shadow Xz
49.6433
Shadow Yz
27.0783
Shadow Nu
2.35851
Tcm Name2
CHOU CAO
V Adj Equ
168.967
V Adj Mag
199.421
Mol2 Path
/TCM_database/2003_3d_all/2501.mol2
Reference
6
Chi V 3 Ch
0
Dipole Mag
1.21054
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
10.442
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
12.7393
Kappa 2 Am
4.51742
Kappa 3 Am
2.30809
Num Hdonors
0
Num Chains
5
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
2
Num Rings7
0
Num Rings8
0
Es Count D O
1
Es Count T N
0
Es Sum Aa Ch
5.424
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
2.073
Es Sum Aas N
0
Es Sum D Ch2
3.756
Es Sum Dds N
0
Es Sum Ds Ch
3.594
Es Sum Dss C
0.274
Es Sum S Ch3
5.442
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-226.262
Jurs Dpsa 3
43.7672
Jurs Fnsa 1
0.77093
Jurs Fnsa 2
-0.99792
Jurs Fnsa 3
-0.09076
Jurs Fpsa 1
0.22906
Jurs Fpsa 2
0.12917
Jurs Fpsa 3
0.01406
Jurs Pnsa 1
321.906
Jurs Pnsa 2
-416.682
Jurs Pnsa 3
-37.896
Jurs Ppsa 1
95.6444
Jurs Ppsa 3
5.87118
Jurs Wnsa 1
134.412
Jurs Wnsa 2
-173.985
Jurs Wnsa 3
-15.8235
Jurs Wpsa 1
39.9363
Jurs Wpsa 3
2.45151
Num Pi Bonds
0
Tcm Name En
Common Rue
Admet Psa 2 D
35.16
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
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
-0.409
Es Sum Ssss N
0
Nplus O Count
3
Num H Donors
0
Admet Alog P98
3.309
Admet Ext Ppb
2.26204
Drug Likeness
0.614
Es Count Aa Ch
3
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
3
Es Count Aas N
0
Es Count D Ch2
1
Es Count Dds N
0
Es Count Ds Ch
2
Es Count Dss C
2
Es Count S Ch3
3
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
3
Num Fragments
1
Num Hydrogens
16
Num Ring Bonds
11
Organic Count
18
Rad Of Gyration
2.64228
Shadow Xyfrac
0.61561
Shadow Xzfrac
0.57661
Shadow Yzfrac
0.6068
Strain Energy
20.55
Es Count Ss Ch2
0
Es Count Ss Nh2
0
Es Count Sss Ch
0
Es Count Sss Nh
0
Es Count Ssss C
1
Es Count Ssss N
0
Molecular Mass
244.11
Molecular Sasa
431.628
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
14.2498
Shadow Ylength
7.38594
Shadow Zlength
6.04183
Admet Bbb Level
1
Isomeric Smiles
CC(C)(C=C)C1=CC2=C(C=C(C=C2)OC)OC1=O
Molecular Savol
379.66
Num Atom Classes
17
Num Bridge Bonds
0
Num H Acceptors
3
Num Repeat Units
0
Admet Ext Cyp2 D6
-0.597481
Admet Solubility
-4.334
Canonical Smiles
CC(C)(C=C)C1=CC2=C(C=C(C=C2)OC)OC1=O
Herb Alias Names
3-(1,1-Dimethylallyl)herniarin20958-63-87-methoxy-3-(2-methylbut-3-en-2-yl)-2H-chromen-2-one7-methoxy-3-(2-methylbut-3-en-2-yl)chromen-2-oneDTXSID70175138CHEBI:1742643-(1,1-Dimethylallyl)-7-methoxycoumarin7-Methoxy-3-(2-methylbut-3-en-2-yl)-1-benzopyran-2-one3-(1,1-Dimethyl-2-propenyl)-7-methoxy-2H-1-benzopyran-2-one
Minimized Energy
80.64
Molecular Weight
244.110
Molecular Volume
199.62
Molecular Weight
244.28 g/mol
Num Macro Chains
0
Molecular Formula
C15H16O3
Molecular Formula
C15H16O3
Molecular Formula
C15H16O3
Num Rotatable Bonds
3
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
18
Num Explicit Bonds
19
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
3
Molecular Polar Sasa
55.5519
Num Bridge Head Atoms
0
Num Chain Assemblies
3
Num Meso Stereo Atoms
0
Molecular Solubility
-3.987
Admet Ext Hepatotoxic
-1.18708
Admet Unknown Alog P98
0
Molecular Surface Area
271.18
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
3
Molecular Polar Surface Area
35.53
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.128
Admet Ext Ppb Applicability#Md
11.7264
Fda Maximum Daily Dose (Fdamdd)
0.866
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
12.9062
Admet Ext Ppb Applicability#Mdpvalue
0.166465
Molecular Fractional Polar Surface Area
0.131
Admet Ext Hepatotoxic Applicability#Md
10.8183
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.00038
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.010869
Quantitative Estimate Of Drug Likeness（Qed）
0.614