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Herb: 3Ingredient: 1Links: 3
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 20702
- Core Entity Id
- 26192
- Source Entity Count
- 1
- Preferred Name
- Granilin
- Name En
- Pubchem Id
- 442254
- Smiles Canonical
- CC12CC3C(CC1C(=C)C(CC2O)O)C(=C)C(=O)O3
- Molecular Formula
- C15H20O4
- Molecular Weight
- 264.3210
- Inchikey
- ZEIYNPAINVEWGP-NQHOMTGGSA-N
- Inchi
- InChI=1S/C15H20O4/c1-7-9-4-10-8(2)11(16)5-13(17)15(10,3)6-12(9)19-14(7)18/h9-13,16-17H,1-2,4-6H2,3H3/t9-,10+,11+,12-,13-,15-/m1/s1
- Isomeric Smiles
- C[C@@]12C[C@@H]3[C@H](C[C@H]1C(=C)[C@H](C[C@H]2O)O)C(=C)C(=O)O3
- Cas Id
- Ob Score
- Mol Logp
- 1.1822
- Num H Donors
- 2
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.3920
- Polar Surface Area
- 66.7600
- Molecular Volume
- 221.2300
- Alogp
- 1.0370
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Granilin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Granilin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Granilin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
granilin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(3aR,4aS,6R,8S,8aR,9aR)-6,8-dihydroxy-8a-methyl-3,5-dimethylidene-3a,4,4a,6,7,8,9,9a-octahydrobenzo(f)(1)benzofuran-2-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(3aR,4aS,6R,8S,8aR,9aR)-6,8-dihydroxy-8a-methyl-3,5-dimethylidene-3a,4,4a,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(3aR,4aS,6S,8R,8aR,9aR)-6,8-dihydroxy-8a-methyl-3,5-dimethylidene-3a,4,4a,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(3aR,4aS,6S,8R,8aR,9aR)-6,8-dihydroxy-8a-methyl-3,5-dimethylidene-3a,4,4a,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
40737-97-1
Role
alias
Source
HERB_v2
Preferred
No
Name
40737-97-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
C09470
Role
alias
Source
itcmdb_public
Preferred
No
Name
C09470
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:5536
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:5536
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXCID50282874
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXCID50282874
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID00331780
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID00331780
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(3aR,4aS,6R,8S,8aR,9aR)-6,8-dihydroxy-8a-methyl-3,5-dimethylidene-3a,4,4a,6,7,8,9,9a-octahydrobenzo(f)(1)benzofuran-2-one(3aR,4aS,6R,8S,8aR,9aR)-6,8-dihydroxy-8a-methyl-3,5-dimethylidene-3a,4,4a,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one(3aR,4aS,6S,8R,8aR,9aR)-6,8-dihydroxy-8a-methyl-3,5-dimethylidene-3a,4,4a,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one40737-97-1C09470CHEBI:5536DTXCID50282874DTXSID00331780
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN028385
Npass
NPC59031
Tcmid
8981
Pub Chem
442254
Tcmbank
TCMBANKIN001107TCMBANKIN052262
Etcm Ingredient
Granilin
Itcmdb Generated
ITX-INGREDIENT-ACEB9A7353C4ITX-INGREDIENT-E93F67C84BE3
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.57661
Jx
1.90482
Jy
1.96967
Bic
0.78007
Cic
0.6713
Phi
2.75152
Sic
0.84196
Log D
1.037
Sc 0
19
Sc 1
21
Sc 2
34
Alog P
1.037
Chi 0
13.9472
Chi 1
8.84206
Chi 2
9.02132
In Ch I
InChI=1S/C15H20O4/c1-7-9-4-10-8(2)11(16)5-13(17)15(10,3)6-12(9)19-14(7)18/h9-13,16-17H,1-2,4-6H2,3H3/t9-,10+,11+,12-,13-,15-/m1/s1
Mol Wt
264.321
Pmi X
91.9625
Energy
39.96
Sc 3 C
12
Sc 3 P
49
Smiles
CC12CC3C(CC1C(=C)C(CC2O)O)C(=C)C(=O)O3
Zagreb
110
Chi 3 C
2.17379
Chi 3 P
8.31147
Chi V 0
11.1332
Chi V 1
6.78895
Chi V 2
6.41593
Kappa 1
13.9592
Kappa 2
4.5
Kappa 3
1.9192
Mol Log P
1.1822
Sc 3 Ch
0
Alog P Mr
69.184
Chi 3 Ch
0
Dipole X
-0.3901
Dipole Y
7.0693
Dipole Z
1.51298
Iac Mean
1.36125
In Ch Ikey
ZEIYNPAINVEWGP-NQHOMTGGSA-N
Is Chiral
0
Tcm Name
天名精
Admet Bbb
-0.907
Chi V 3 C
1.45305
Chi V 3 P
5.42701
Es Sum D O
11.621
Es Sum T N
0
E Adj Equ
273.526
E Adj Mag
413.947
Hba Count
2
Hbd Count
2
Iac Total
53.0888
Jurs Rasa
0.60456
Jurs Rncg
0.23065
Jurs Rncs
9.04528
Jurs Rpcg
0.52424
Jurs Rpcs
3.79858
Jurs Rpsa
0.39543
Jurs Sasa
412.291
Jurs Tasa
249.255
Jurs Tpsa
163.036
Num Atoms
19
Num Bonds
21
Num Rings
3
Shadow Xy
64.9153
Shadow Xz
48.7274
Shadow Yz
34.9612
Shadow Nu
1.97613
Tcm Name2
TIAN MING JING
V Adj Equ
187.272
V Adj Mag
226.477
Mol2 Path
/TCM_database/2003_3d_all/3567.mol2
Reference
658, 1521
Chi V 3 Ch
0
Dipole Mag
7.23991
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
20.319
Es Sum Ss O
5.36
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
13.0336
Kappa 2 Am
4.01111
Kappa 3 Am
1.66765
Num Hdonors
2
Num Chains
6
Num Rings3
0
Num Rings4
0
Num Rings5
1
Num Rings6
2
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
0
Es Sum Aas N
0
Es Sum D Ch2
7.814
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
0.977
Es Sum S Ch3
2.004
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-250.952
Jurs Dpsa 3
70.2279
Jurs Fnsa 1
0.80433
Jurs Fnsa 2
-1.36838
Jurs Fnsa 3
-0.15807
Jurs Fpsa 1
0.19566
Jurs Fpsa 2
0.10772
Jurs Fpsa 3
0.01227
Jurs Pnsa 1
331.622
Jurs Pnsa 2
-564.17
Jurs Pnsa 3
-65.1686
Jurs Ppsa 1
80.6697
Jurs Ppsa 3
5.0593
Jurs Wnsa 1
136.725
Jurs Wnsa 2
-232.602
Jurs Wnsa 3
-26.8685
Jurs Wpsa 1
33.2594
Jurs Wpsa 3
2.0859
Num Pi Bonds
0
Tcm Name En
Common Carpesium
Admet Psa 2 D
67.861
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
2
Es Count Ss O
1
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
1.607
Es Sum Ss Nh2
0
Es Sum Sss Ch
-1.418
Es Sum Sss Nh
0
Es Sum Ssss C
-0.373
Es Sum Ssss N
0
Nplus O Count
4
Num H Donors
2
Admet Alog P98
1.037
Admet Ext Ppb
-2.71658
Drug Likeness
0.392
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
2
Es Count Dds N
0
Es Count Ds Ch
0
Es Count Dss C
3
Es Count S Ch3
1
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
15
Organic Count
19
Rad Of Gyration
2.08806
Shadow Xyfrac
0.60593
Shadow Xzfrac
0.62953
Shadow Yzfrac
0.64488
Strain Energy
9.6
Es Count Ss Ch2
3
Es Count Ss Nh2
0
Es Count Sss Ch
5
Es Count Sss Nh
0
Es Count Ssss C
1
Es Count Ssss N
0
Molecular Mass
264.136
Molecular Sasa
414.942
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
12.3676
Shadow Ylength
8.66232
Shadow Zlength
6.25847
Admet Bbb Level
3
Isomeric Smiles
C[C@@]12C[C@@H]3[C@H](C[C@H]1C(=C)[C@H](C[C@H]2O)O)C(=C)C(=O)O3
Molecular Savol
359.409
Num Atom Classes
19
Num Bridge Bonds
0
Num H Acceptors
4
Num Repeat Units
0
Admet Ext Cyp2 D6
-4.5208
Admet Solubility
-2.103
Canonical Smiles
CC12CC3C(CC1C(=C)C(CC2O)O)C(=C)C(=O)O3
Herb Alias Names
40737-97-1(3aR,4aS,6S,8R,8aR,9aR)-6,8-dihydroxy-8a-methyl-3,5-dimethylidene-3a,4,4a,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-oneDTXSID00331780C09470(3aR,4aS,6R,8S,8aR,9aR)-6,8-dihydroxy-8a-methyl-3,5-dimethylidene-3a,4,4a,6,7,8,9,9a-octahydrobenzo(f)(1)benzofuran-2-one(3aR,4aS,6R,8S,8aR,9aR)-6,8-dihydroxy-8a-methyl-3,5-dimethylidene-3a,4,4a,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one(3aR,4aS,6S,8R,8aR,9aR)-6,8-dihydroxy-8a-methyl-3,5-dimethylidene-3a,4,4a,6,7,8,9,9a-octahydrobenzo(f)(1)benzofuran-2-oneCHEBI:5536DTXCID50282874
Minimized Energy
30.36
Molecular Weight
264.140
Molecular Volume
221.23
Molecular Weight
264.32 g/mol
Num Macro Chains
0
Molecular Formula
C15H20O4
Molecular Formula
C15H20O4
Molecular Formula
C15H20O4
Num Rotatable Bonds
0
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
19
Num Explicit Bonds
21
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
0
Molecular Polar Sasa
120.524
Num Bridge Head Atoms
0
Num Chain Assemblies
6
Num Meso Stereo Atoms
0
Molecular Solubility
-2.051
Admet Ext Hepatotoxic
-5.45716
Admet Unknown Alog P98
0
Molecular Surface Area
264.88
Num Explicit Hydrogens
0
Num H Donors Lipinski
2
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
3
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
4
Molecular Polar Surface Area
66.76
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.29
Admet Ext Ppb Applicability#Md
11.8402
Fda Maximum Daily Dose (Fdamdd)
0.896
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
8.92978
Admet Ext Ppb Applicability#Mdpvalue
0.133076
Molecular Fractional Polar Surface Area
0.252
Admet Ext Hepatotoxic Applicability#Md
11.9775
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.417323
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.000177
Quantitative Estimate Of Drug Likeness（Qed）
0.392