ITCMDBv1
IngredientID 37444

10beta-hydroxyfuranoeremophilan-6beta-yl-2'chi-methylbutanoate

C20H30O4

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
37444
Core Entity Id
56255
Source Entity Count
1
Preferred Name
10beta-hydroxyfuranoeremophilan-6beta-yl-2'chi-methylbutanoate
Name En
Pubchem Id
5318213
Smiles Canonical
CC[C@H](C)C(=O)O[C@@H]1c2c(C)coc2C[C@@]2(O)CCC[C@H](C)[C@@]12C
Molecular Formula
C20H30O4
Molecular Weight
334.4560
Inchikey
ZGSGPGJJWNVAIA-XOSHCNRISA-N
Inchi
InChI=1S/C20H30O4/c1-6-12(2)18(21)24-17-16-13(3)11-23-15(16)10-20(22)9-7-8-14(4)19(17,20)5/h11-12,14,17,22H,6-10H2,1-5H3/t12?,14-,17+,19-,20-/m0/s1
Isomeric Smiles
CCC(C)C(=O)O[C@@H]1C2=C(C[C@@]3([C@]1([C@H](CCC3)C)C)O)OC=C2C
Cas Id
Ob Score
Mol Logp
4.3319
Num H Donors
1
Num H Acceptors
4
Num Rotatable Bonds
3
Drug Likeness
0.8360
Polar Surface Area
59.6700
Molecular Volume
298.7500
Alogp
4.3570

Names

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

Name
10beta-Hydroxyfuranoeremophilan-6beta-yl-2'chi-methylbutanoate
Role
preferred
Source
TCMBank
Preferred
Yes
Name
10beta-Hydroxyfuranoeremophilan-6beta-yl-2'chi-methylbutanoate
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
10beta-hydroxyfuranoeremophilan-6beta-yl-2'chi-methylbutanoate
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
10beta-hydroxyfuranoeremophilan-6beta-yl-2'chi-methylbutanoate
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
莲蓬草
Role
TCM_name
Source
TCMBank
Preferred
No
Name
LIAN PENG CAO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Japanese Farfugium
Role
TCM_name_en
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

莲蓬草LIAN PENG CAOJapanese Farfugium

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN000078
Tcmid
1013231193
Pub Chem
5318213
Tcmbank
TCMBANKIN022582
Etcm Ingredient
10beta-Hydroxyfuranoeremophilan-6beta-yl-2'chi-methylbutanoate
Itcmdb Generated
ITX-INGREDIENT-4B8FBC6995FFITX-INGREDIENT-B21E5DA954B0

Attributes

Merged source attributes and domain-specific metadata.

Ic
4.13684
Jx
2.03473
Jy
2.11578
Bic
0.84725
Cic
0.44812
Phi
4.41572
Sic
0.90226
Log D
4.357
Sc 0
24
Sc 1
26
Sc 2
41
Alog P
4.357
Chi 0
17.6983
Chi 1
11.242
Chi 2
10.9378
In Ch I
InChI=1S/C20H30O4/c1-6-12(2)18(21)24-17-16-13(3)11-23-15(16)10-20(22)9-7-8-14(4)19(17,20)5/h11-12,14,17,22H,6-10H2,1-5H3/t12?,14-,17+,19-,20-/m0/s1
Mol Wt
334.456
Pmi X
241.072
Energy
64.44
Sc 3 C
15
Sc 3 P
60
Smiles
C1([H])([H])C([H])([H])[C@](O[H])(C([H])([H])c(oc([H])c2C([H])([H])[H])c2[C@@]3([H])OC(=O)[C@]([H])(C([H])([H])C([H])([H])[H])C([H])([H])[H])[C@@]3(C([H])([H])[H])[C@@]([H])(C([H])([H])[H])C1([H])[H]
Zagreb
134
Chi 3 C
2.57408
Chi 3 P
10.0727
Chi V 0
15.5169
Chi V 1
9.23972
Chi V 2
8.16612
Kappa 1
18.7811
Kappa 2
6.62224
Kappa 3
2.82333
Mol Log P
4.331920000000004
Sc 3 Ch
0
Alog P Mr
92.13
Chi 3 Ch
0
Dipole X
-4.15479
Dipole Y
0.97845
Dipole Z
-1.51031
Iac Mean
1.27997
In Ch Ikey
ZGSGPGJJWNVAIA-XOSHCNRISA-N
Is Chiral
0
Tcm Name
莲蓬草
Admet Bbb
0.25
Chi V 3 C
1.73755
Chi V 3 P
6.86571
Es Sum D O
12.578
Es Sum T N
0
E Adj Equ
360.37
E Adj Mag
521.319
Hba Count
3
Hbd Count
0
Iac Total
69.1186
Jurs Rasa
0.82791
Jurs Rncg
0.21911
Jurs Rncs
6.29206
Jurs Rpcg
0.39233
Jurs Rpcs
0.37903
Jurs Rpsa
0.17208
Jurs Sasa
491.27
Jurs Tasa
406.73
Jurs Tpsa
84.5401
Num Atoms
24
Num Bonds
26
Num Rings
3
Shadow Xy
82.5281
Shadow Xz
53.1436
Shadow Yz
44.5645
Shadow Nu
1.72996
Tcm Name2
LIAN PENG CAO
V Adj Equ
251.94
V Adj Mag
296.423
Mol2 Path
/TCM_database/2003_3d_all/4057.mol2
Reference
6
Chi V 3 Ch
0
Dipole Mag
4.52776
Es Sum Aa N
0
Es Sum Aa O
5.728
Es Sum D Nh
0
Es Sum Dd C
0
Es Sum Ds N
0
Es Sum S Oh
11.504
Es Sum Ss O
6.058
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
17.6853
Kappa 2 Am
5.9924
Kappa 3 Am
2.4972
Num Hdonors
1
Num Chains
7
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
1.725
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
2.767
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-0.183
Es Sum S Ch3
10.151
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-334.278
Jurs Dpsa 3
47.0483
Jurs Fnsa 1
0.84021
Jurs Fnsa 2
-1.49067
Jurs Fnsa 3
-0.08874
Jurs Fpsa 1
0.15978
Jurs Fpsa 2
0.10762
Jurs Fpsa 3
0.00703
Jurs Pnsa 1
412.774
Jurs Pnsa 2
-732.318
Jurs Pnsa 3
-43.593
Jurs Ppsa 1
78.496
Jurs Ppsa 3
3.45534
Jurs Wnsa 1
202.784
Jurs Wnsa 2
-359.766
Jurs Wnsa 3
-21.4159
Jurs Wpsa 1
38.5628
Jurs Wpsa 3
1.6975
Num Pi Bonds
0
Tcm Name En
Japanese Farfugium
Admet Psa 2 D
59.6
Es Count Aa N
0
Es Count Aa O
1
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
4.022
Es Sum Ss Nh2
0
Es Sum Sss Ch
-0.312
Es Sum Sss Nh
0
Es Sum Ssss C
-1.377
Es Sum Ssss N
0
Nplus O Count
4
Num H Donors
1
Admet Alog P98
4.357
Admet Ext Ppb
1.92211
Drug Likeness
0.836
Es Count Aa Ch
1
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
3
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
0
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
30
Num Ring Bonds
15
Organic Count
24
Rad Of Gyration
2.68369
Shadow Xyfrac
0.66046
Shadow Xzfrac
0.62477
Shadow Yzfrac
0.61698
Strain Energy
21.67
Es Count Ss Ch2
5
Es Count Ss Nh2
0
Es Count Sss Ch
3
Es Count Sss Nh
0
Es Count Ssss C
2
Es Count Ssss N
0
Molecular Mass
334.214
Molecular Sasa
538.285
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
12.1306
Shadow Ylength
10.3007
Shadow Zlength
7.01206
Admet Bbb Level
1
Isomeric Smiles
CCC(C)C(=O)O[C@@H]1C2=C(C[C@@]3([C@]1([C@H](CCC3)C)C)O)OC=C2C
Molecular Savol
461.728
Num Atom Classes
24
Num Bridge Bonds
0
Num H Acceptors
3
Num Repeat Units
0
Admet Ext Cyp2 D6
-5.64188
Admet Solubility
-5.28
Canonical Smiles
CCC(C)C(=O)OC1C2=C(CC3(C1(C(CCC3)C)C)O)OC=C2C
Minimized Energy
42.77
Molecular Weight
334.210
Molecular Volume
298.75
Molecular Weight
334.45
Num Macro Chains
0
Molecular Formula
C20H30O4
Molecular Formula
C20H30O4
Molecular Formula
C20H30O4
Num Rotatable Bonds
3
Num Aromatic Bonds
5
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
4
Molecular Polar Sasa
101.762
Num Bridge Head Atoms
0
Num Chain Assemblies
5
Num Meso Stereo Atoms
0
Molecular Solubility
-5.17
Admet Ext Hepatotoxic
-2.40469
Admet Unknown Alog P98
0
Molecular Surface Area
372.4
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
59.67
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.189
Admet Ext Ppb Applicability#Md
11.9114
Fda Maximum Daily Dose (Fdamdd)
0.284
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
18.1594
Admet Ext Ppb Applicability#Mdpvalue
0.114792
Molecular Fractional Polar Surface Area
0.16
Admet Ext Hepatotoxic Applicability#Md
11.1365
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.003978
Quantitative Estimate Of Drug Likeness（Qed）
0.836