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Herb: 2Ingredient: 1Links: 2
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Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 20058
- Core Entity Id
- 25473
- Source Entity Count
- 1
- Preferred Name
- Germacranolide
- Name En
- Pubchem Id
- 101616641
- Smiles Canonical
- CC1C2C(C=C(C(CCC(=CC2OC1=O)C)O)C)O
- Molecular Formula
- C15H22O2
- Molecular Weight
- 234.3390
- Inchikey
- QJRFOUJEGHRZIU-NXAIOARDSA-N
- Inchi
- InChI=1S/C15H22O2/c1-10-5-4-6-11(2)9-14-13(8-7-10)12(3)15(16)17-14/h6-7,12-14H,4-5,8-9H2,1-3H3/b10-7+,11-6+
- Isomeric Smiles
- CC1C2C/C=C(/CC/C=C(/CC2OC1=O)\C)\C
- Cas Id
- Ob Score
- Mol Logp
- 3.6307
- Num H Donors
- 0
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.4720
- Polar Surface Area
- 52.6000
- Molecular Volume
- 248.3300
- Alogp
- 3.1690
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Germacranolide
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Germacranolide
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Germacranolide
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
germacranolide
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(3R,3aR,5E,9E,11aS)-3,6,10-Trimethyl-3a,4,7,8,11,11a-hexahydrocyclodeca[b]furan-2(3H)-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(3R,3aR,5E,9E,11aS)-3,6,10-Trimethyl-3a,4,7,8,11,11a-hexahydrocyclodeca[b]furan-2(3H)-one
Role
alias
Source
HERB_v2
Preferred
No
Name
Cyclodeca[b]furan-2(3H)-one, 3a,4,7,8,11,11a-hexahydro-3,6,10-trimethyl-, [3R-(3R*,3aR*,5E,9E,11aS*)]-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Cyclodeca[b]furan-2(3H)-one, 3a,4,7,8,11,11a-hexahydro-3,6,10-trimethyl-, [3R-(3R*,3aR*,5E,9E,11aS*)]-
Role
alias
Source
HERB_v2
Preferred
No
Name
Germacranolide callitris
Role
alias
Source
itcmdb_public
Preferred
No
Name
Germacranolide callitris
Role
alias
Source
HERB_v2
Preferred
No
Name
QJRFOUJEGHRZIU-NXAIOARDSA-N
Role
alias
Source
HERB_v2
Preferred
No
Name
QJRFOUJEGHRZIU-NXAIOARDSA-N
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(3R,3aR,5E,9E,11aS)-3,6,10-Trimethyl-3a,4,7,8,11,11a-hexahydrocyclodeca[b]furan-2(3H)-oneCyclodeca[b]furan-2(3H)-one, 3a,4,7,8,11,11a-hexahydro-3,6,10-trimethyl-, [3R-(3R*,3aR*,5E,9E,11aS*)]-Germacranolide callitrisQJRFOUJEGHRZIU-NXAIOARDSA-N
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN027562
Tcmid
8336
Pub Chem
10161664191694425
Tcmbank
TCMBANKIN043115
Etcm Ingredient
Germacranolide
Itcmdb Generated
ITX-INGREDIENT-4943476438E8
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.6178
Jx
2.31092
Jy
2.41178
Bic
0.76086
Cic
0.7745
Phi
4.90731
Sic
0.82366
Log D
3.169
Sc 0
21
Sc 1
22
Sc 2
31
Alog P
3.169
Chi 0
15.5686
Chi 1
9.87991
Chi 2
9.41181
In Ch I
InChI=1S/C15H22O2/c1-10-5-4-6-11(2)9-14-13(8-7-10)12(3)15(16)17-14/h6-7,12-14H,4-5,8-9H2,1-3H3/b10-7+,11-6+
Mol Wt
234.339
Pmi X
221.5
Energy
43.37
Sc 3 C
8
Sc 3 P
38
Smiles
CC1C2C(C=C(C(CCC(=CC2OC1=O)C)O)C)O
Zagreb
106
Chi 3 C
1.85819
Chi 3 P
6.84612
Chi V 0
12.8482
Chi V 1
7.28108
Chi V 2
5.87512
Kappa 1
17.3554
Kappa 2
7.513
Kappa 3
4.48753
Mol Log P
3.630700000000003
Sc 3 Ch
0
Alog P Mr
80.668
Chi 3 Ch
0
Dipole X
4.83689
Dipole Y
-2.32742
Dipole Z
0.33377
Iac Mean
1.34267
In Ch Ikey
QJRFOUJEGHRZIU-NXAIOARDSA-N
Is Chiral
0
Admet Bbb
-0.004
Chi V 3 C
0.90632
Chi V 3 P
3.98292
Es Sum D O
23.247
Es Sum T N
0
E Adj Equ
267.266
E Adj Mag
369.16
Hba Count
4
Hbd Count
0
Iac Total
57.735
Jurs Rasa
0.75607
Jurs Rncg
0.18384
Jurs Rncs
1.30006
Jurs Rpcg
0.35278
Jurs Rpcs
3.15264
Jurs Rpsa
0.24392
Jurs Sasa
467.035
Jurs Tasa
353.111
Jurs Tpsa
113.923
Num Atoms
21
Num Bonds
22
Num Rings
2
Shadow Xy
79.14
Shadow Xz
47.0972
Shadow Yz
40.4752
Shadow Nu
2.24097
V Adj Equ
206.51
V Adj Mag
240.215
Mol2 Path
/TCM_database/2003_3d_all/3315.mol2
Reference
6
Chi V 3 Ch
0
Dipole Mag
5.37809
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
10.86
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
15.8611
Kappa 2 Am
6.49725
Kappa 3 Am
3.77143
Num Hdonors
0
Num Chains
6
Num Rings3
0
Num Rings4
0
Num Rings5
1
Num Rings6
0
Num Rings7
0
Num Rings8
0
Es Count D O
2
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
3.838
Es Sum Dds N
0
Es Sum Ds Ch
4.107
Es Sum Dss C
1.963
Es Sum S Ch3
5.423
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-264.636
Jurs Dpsa 3
47.5582
Jurs Fnsa 1
0.78331
Jurs Fnsa 2
-1.31188
Jurs Fnsa 3
-0.08767
Jurs Fpsa 1
0.21668
Jurs Fpsa 2
0.17735
Jurs Fpsa 3
0.01416
Jurs Pnsa 1
365.835
Jurs Pnsa 2
-612.689
Jurs Pnsa 3
-40.9434
Jurs Ppsa 1
101.199
Jurs Ppsa 3
6.61473
Jurs Wnsa 1
170.858
Jurs Wnsa 2
-286.147
Jurs Wnsa 3
-19.122
Jurs Wpsa 1
47.2636
Jurs Wpsa 3
3.08931
Num Pi Bonds
0
Admet Psa 2 D
52.461
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
2.501
Es Sum Ss Nh2
0
Es Sum Sss Ch
-1.109
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
4
Num H Donors
0
Admet Alog P98
3.169
Admet Ext Ppb
1.92532
Drug Likeness
0.472
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
1
Es Count Dds N
0
Es Count Ds Ch
2
Es Count Dss C
5
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
2
Num Fragments
1
Num Hydrogens
22
Num Ring Bonds
14
Organic Count
21
Rad Of Gyration
2.49323
Shadow Xyfrac
0.60616
Shadow Xzfrac
0.6763
Shadow Yzfrac
0.69474
Strain Energy
11.61
Es Count Ss Ch2
3
Es Count Ss Nh2
0
Es Count Sss Ch
3
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
290.152
Molecular Sasa
494.041
Num Metal Atoms
0
Num Rings9 Plus
1
Shadow Xlength
12.4924
Shadow Ylength
10.451
Shadow Zlength
5.57452
Admet Bbb Level
2
Isomeric Smiles
CC1C2C/C=C(/CC/C=C(/CC2OC1=O)\C)\C
Molecular Savol
429.309
Num Atom Classes
21
Num Bridge Bonds
0
Num H Acceptors
4
Num Repeat Units
0
Admet Ext Cyp2 D6
-0.937197
Admet Solubility
-4.455
Canonical Smiles
CC1C2CC=C(CCC=C(CC2OC1=O)C)C
Herb Alias Names
Germacranolide callitrisQJRFOUJEGHRZIU-NXAIOARDSA-N(3R,3aR,5E,9E,11aS)-3,6,10-Trimethyl-3a,4,7,8,11,11a-hexahydrocyclodeca[b]furan-2(3H)-oneCyclodeca[b]furan-2(3H)-one, 3a,4,7,8,11,11a-hexahydro-3,6,10-trimethyl-, [3R-(3R*,3aR*,5E,9E,11aS*)]-
Minimized Energy
31.76
Molecular Weight
266.150
Molecular Volume
248.33
Molecular Weight
266.33 g/mol
Num Macro Chains
0
Molecular Formula
C15H22O4
Molecular Formula
C15H22O4
Molecular Formula
C15H22O2
Num Rotatable Bonds
0
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
21
Num Explicit Bonds
22
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
2
Molecular Polar Sasa
82.3911
Num Bridge Head Atoms
0
Num Chain Assemblies
5
Num Meso Stereo Atoms
0
Molecular Solubility
-3.798
Admet Ext Hepatotoxic
-10.363
Admet Unknown Alog P98
0
Molecular Surface Area
313.48
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
52.6
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.166
Admet Ext Ppb Applicability#Md
12.8438
Fda Maximum Daily Dose (Fdamdd)
0.240
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
10.0181
Admet Ext Ppb Applicability#Mdpvalue
0.009433
Molecular Fractional Polar Surface Area
0.167
Admet Ext Hepatotoxic Applicability#Md
10.4005
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.113896
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.034882
Quantitative Estimate Of Drug Likeness（Qed）
0.516