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Herb: 1Ingredient: 1Target: 1Links: 3
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 20712
- Core Entity Id
- 26203
- Source Entity Count
- 1
- Preferred Name
- Gravelliferone
- Name En
- Pubchem Id
- 14133589
- Smiles Canonical
- C=CC(C)(C)c1cc2cc(CC=C(C)C)c(O)cc2oc1=O
- Molecular Formula
- C19H22O3
- Molecular Weight
- 298.3820
- Inchikey
- HEPYYVMIJBDNIM-UHFFFAOYSA-N
- Inchi
- InChI=1S/C19H22O3/c1-6-19(4,5)15-10-14-9-13(8-7-12(2)3)16(20)11-17(14)22-18(15)21/h6-7,9-11,20H,1,8H2,2-5H3
- Isomeric Smiles
- CC(=CCC1=C(C=C2C(=C1)C=C(C(=O)O2)C(C)(C)C=C)O)C
- Cas Id
- Ob Score
- Mol Logp
- 4.4709
- Num H Donors
- 1
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.6690
- Polar Surface Area
- 46.5300
- Molecular Volume
- 262.7300
- Alogp
- 4.9400
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Gravelliferone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Gravelliferone
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Gravelliferone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Gravelliferone
Role
preferred
Source
TCMBank
Preferred
Yes
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
Name
21316-80-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
21316-80-3
Role
alias
Source
HERB_v2
Preferred
No
Name
2H-1-Benzopyran-2-one, 3-(1,1-dimethyl-2-propen-1-yl)-7-hydroxy-6-(3-methyl-2-buten-1-yl)-
Role
alias
Source
HERB_v2
Preferred
No
Name
2H-1-Benzopyran-2-one, 3-(1,1-dimethyl-2-propen-1-yl)-7-hydroxy-6-(3-methyl-2-buten-1-yl)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
7-hydroxy-3-(2-methylbut-3-en-2-yl)-6-(3-methylbut-2-enyl)chromen-2-one
Role
alias
Source
HERB_v2
Preferred
No
Name
7-hydroxy-3-(2-methylbut-3-en-2-yl)-6-(3-methylbut-2-enyl)chromen-2-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS040735342
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS040735342
Role
alias
Source
HERB_v2
Preferred
No
Name
BDBM50591783
Role
alias
Source
itcmdb_public
Preferred
No
Name
BDBM50591783
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:174840
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:174840
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL5177258
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL5177258
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID90556369
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID90556369
Role
alias
Source
itcmdb_public
Preferred
No
Name
Gravelliferone methyl ether
Role
alias
Source
HERB_v2
Preferred
No
Name
Gravelliferone methyl ether
Role
alias
Source
itcmdb_public
Preferred
No
Name
gravelliferone methyl ether
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
臭草CHOU CAOCommon Rue21316-80-32H-1-Benzopyran-2-one, 3-(1,1-dimethyl-2-propen-1-yl)-7-hydroxy-6-(3-methyl-2-buten-1-yl)-7-hydroxy-3-(2-methylbut-3-en-2-yl)-6-(3-methylbut-2-enyl)chromen-2-oneAKOS040735342BDBM50591783CHEBI:174840CHEMBL5177258DTXSID90556369Gravelliferone methyl ether
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN028396HBIN028397
Npass
NPC172784
Tcmid
89878988
Tcm Id
228133899
Pub Chem
14133589
Tcmbank
TCMBANKIN012028TCMBANKIN058778
Etcm Ingredient
Gravelliferone
Itcmdb Generated
ITX-INGREDIENT-39BEBC525CD5ITX-INGREDIENT-4106C8953D97
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.7499
Jx
2.44431
Jy
2.5137
Bic
0.76421
Cic
0.70953
Phi
4.49545
Sic
0.84089
Log D
4.557
Sc 0
22
Sc 1
23
Sc 2
34
Alog P
4.94
Chi 0
16.4912
Chi 1
10.2412
Chi 2
10.0974
In Ch I
InChI=1S/C19H22O3/c1-6-19(4,5)15-10-14-9-13(8-7-12(2)3)16(20)11-17(14)22-18(15)21/h6-7,9-11,20H,1,8H2,2-5H3
Mol Wt
298.382
Pmi X
152.595
Energy
17.93
Sc 3 C
11
Sc 3 P
42
Smiles
c1(C([H])([H])\C([H])=C(/C([H])([H])[H])\C([H])([H])[H])c([H])c(C([H])=C(C(C([H])=C([H])[H])(C([H])([H])[H])C([H])([H])[H])C(=O)O2)c2c([H])c1O[H]
Zagreb
114
Chi 3 C
2.54798
Chi 3 P
7.69934
Chi V 0
13.5647
Chi V 1
7.31542
Chi V 2
6.37769
Kappa 1
18.3403
Kappa 2
7.26643
Kappa 3
4.30839
Mol Log P
4.470900000000005
Sc 3 Ch
0
Alog P Mr
90.112
Chi 3 Ch
0
Dipole X
-5.10641
Dipole Y
-0.06343
Dipole Z
-0.06177
Iac Mean
1.28731
In Ch Ikey
HEPYYVMIJBDNIM-UHFFFAOYSA-N
Is Chiral
0
Tcm Name
臭草
Admet Bbb
0.628
Chi V 3 C
1.53873
Chi V 3 P
3.86818
Es Sum D O
12.144
Es Sum T N
0
E Adj Equ
292.766
E Adj Mag
413.947
Hba Count
2
Hbd Count
1
Iac Total
56.642
Jurs Rasa
0.79287
Jurs Rncg
0.23392
Jurs Rncs
10.7774
Jurs Rpcg
0.56402
Jurs Rpcs
4.35926
Jurs Rpsa
0.20712
Jurs Sasa
516.333
Jurs Tasa
409.387
Jurs Tpsa
106.946
Num Atoms
22
Num Bonds
23
Num Rings
2
Shadow Xy
86.2228
Shadow Xz
51.9184
Shadow Yz
33.6386
Shadow Nu
2.71445
Tcm Name2
CHOU CAO
V Adj Equ
219.289
V Adj Mag
254.084
Mol2 Path
/TCM_database/2003_3d_all/3573.mol2
Reference
6
Chi V 3 Ch
0
Dipole Mag
5.10717
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
10.08
Es Sum Ss O
5.363
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
16.4014
Kappa 2 Am
6.02998
Kappa 3 Am
3.45489
Num Hdonors
1
Num Chains
7
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
3.38
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
2.153
Es Sum Aas N
0
Es Sum D Ch2
3.782
Es Sum Dds N
0
Es Sum Ds Ch
5.609
Es Sum Dss C
1.356
Es Sum S Ch3
7.869
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-455.952
Jurs Dpsa 3
54.68
Jurs Fnsa 1
0.94152
Jurs Fnsa 2
-1.45111
Jurs Fnsa 3
-0.09883
Jurs Fpsa 1
0.05847
Jurs Fpsa 2
0.03053
Jurs Fpsa 3
0.00708
Jurs Pnsa 1
486.142
Jurs Pnsa 2
-749.253
Jurs Pnsa 3
-51.0243
Jurs Ppsa 1
30.1908
Jurs Ppsa 3
3.65576
Jurs Wnsa 1
251.011
Jurs Wnsa 2
-386.864
Jurs Wnsa 3
-26.3455
Jurs Wpsa 1
15.5885
Jurs Wpsa 3
1.88759
Num Pi Bonds
0
Tcm Name En
Common Rue
Admet Psa 2 D
47.046
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
1
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
0.642
Es Sum Ss Nh2
0
Es Sum Sss Ch
0
Es Sum Sss Nh
0
Es Sum Ssss C
-0.466
Es Sum Ssss N
0
Nplus O Count
3
Num H Donors
1
Admet Alog P98
4.94
Admet Ext Ppb
2.60877
Drug Likeness
0.669
Es Count Aa Ch
2
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
4
Es Count Aas N
0
Es Count D Ch2
1
Es Count Dds N
0
Es Count Ds Ch
3
Es Count Dss C
3
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
3
Num Fragments
1
Num Hydrogens
22
Num Ring Bonds
11
Organic Count
22
Rad Of Gyration
2.86661
Shadow Xyfrac
0.57613
Shadow Xzfrac
0.59018
Shadow Yzfrac
0.61013
Strain Energy
19.08
Es Count Ss Ch2
1
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
298.157
Molecular Sasa
509.696
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
15.4528
Shadow Ylength
9.68474
Shadow Zlength
5.69278
Admet Bbb Level
1
Isomeric Smiles
CC(=CCC1=C(C=C2C(=C1)C=C(C(=O)O2)C(C)(C)C=C)O)C
Molecular Savol
446.17
Num Atom Classes
20
Num Bridge Bonds
0
Num H Acceptors
3
Num Repeat Units
0
Admet Ext Cyp2 D6
2.02204
Admet Solubility
-5.356
Canonical Smiles
CC(=CCC1=C(C=C2C(=C1)C=C(C(=O)O2)C(C)(C)C=C)O)C
Herb Alias Names
21316-80-3CHEMBL51772587-hydroxy-3-(2-methylbut-3-en-2-yl)-6-(3-methylbut-2-enyl)chromen-2-one2H-1-Benzopyran-2-one, 3-(1,1-dimethyl-2-propen-1-yl)-7-hydroxy-6-(3-methyl-2-buten-1-yl)-Gravelliferone methyl etherDTXSID90556369CHEBI:174840BDBM50591783AKOS040735342
Minimized Energy
-1.15
Molecular Weight
298.160
Molecular Volume
262.73
Molecular Weight
298.376
Num Macro Chains
0
Molecular Formula
C19H22O3
Molecular Formula
C19H22O3
Molecular Formula
C19H22O3
Num Rotatable Bonds
4
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
22
Num Explicit Bonds
23
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
4
Molecular Polar Sasa
85.0228
Num Bridge Head Atoms
0
Num Chain Assemblies
4
Num Meso Stereo Atoms
0
Molecular Solubility
-5.205
Admet Ext Hepatotoxic
0.52994
Admet Unknown Alog P98
0
Molecular Surface Area
338.3
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
3
Molecular Polar Surface Area
46.53
Admet Ext Cyp2 D6#Prediction
1
Molecular Fractional Polar Sasa
0.166
Admet Ext Ppb Applicability#Md
12.0053
Fda Maximum Daily Dose (Fdamdd)
0.911
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
14.586
Admet Ext Ppb Applicability#Mdpvalue
0.093571
Molecular Fractional Polar Surface Area
0.137
Admet Ext Hepatotoxic Applicability#Md
12.1227
Admet Ext Cyp2 D6 Applicability#Mdpvalue
6e-06
Admet Ext Hepatotoxic Applicability#Mdpvalue
9.7e-05
Quantitative Estimate Of Drug Likeness（Qed）
0.669