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Herb: 4Ingredient: 1Links: 4
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Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 24929
- Core Entity Id
- 30905
- Source Entity Count
- 1
- Preferred Name
- Lubimin
- Name En
- Pubchem Id
- 442383
- Smiles Canonical
- CC1CC(CC(C12CCC(C2)C(=C)C)C=O)O
- Molecular Formula
- C15H24O2
- Molecular Weight
- 236.3550
- Inchikey
- CEVNHRPKRNTGKO-ZSAUSMIDSA-N
- Inchi
- InChI=1S/C15H24O2/c1-10(2)12-4-5-15(8-12)11(3)6-14(17)7-13(15)9-16/h9,11-14,17H,1,4-8H2,2-3H3/t11-,12-,13-,14+,15+/m1/s1
- Isomeric Smiles
- C[C@@H]1C[C@@H](C[C@@H]([C@]12CC[C@H](C2)C(=C)C)C=O)O
- Cas Id
- Ob Score
- Mol Logp
- 2.9549
- Num H Donors
- 1
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.5910
- Polar Surface Area
- 37.2900
- Molecular Volume
- 216.7700
- Alogp
- 2.7210
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Lubimin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Lubimin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Lubimin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
lubimin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(2R,5S,6S,8S,10R)-8-hydroxy-10-methyl-2-(prop-1-en-2-yl)spiro[4.5]decane-6-carbaldehyde
Role
alias
Source
HERB_v2
Preferred
No
Name
(2R,5S,6S,8S,10R)-8-hydroxy-10-methyl-2-(prop-1-en-2-yl)spiro[4.5]decane-6-carbaldehyde
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2R,5S,6S,8S,10R)-8-hydroxy-2-isopropenyl-10-methylspiro[4.5]decane-6-carbaldehyde
Role
alias
Source
HERB_v2
Preferred
No
Name
(2R,5S,6S,8S,10R)-8-hydroxy-2-isopropenyl-10-methylspiro[4.5]decane-6-carbaldehyde
Role
alias
Source
itcmdb_public
Preferred
No
Name
(3R,5S,6R,8S,10S)-8-hydroxy-6-methyl-3-prop-1-en-2-ylspiro[4.5]decane-10-carbaldehyde
Role
alias
Source
HERB_v2
Preferred
No
Name
(3R,5S,6R,8S,10S)-8-hydroxy-6-methyl-3-prop-1-en-2-ylspiro[4.5]decane-10-carbaldehyde
Role
alias
Source
itcmdb_public
Preferred
No
Name
35951-50-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
35951-50-9
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:27774
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:27774
Role
alias
Source
HERB_v2
Preferred
No
Name
SIC6883O43
Role
alias
Source
itcmdb_public
Preferred
No
Name
SIC6883O43
Role
alias
Source
HERB_v2
Preferred
No
Name
SPIRO(4.5)DECANE-6-CARBOXALDEHYDE, 8-HYDROXY-10-METHYL-2-(1-METHYLETHENYL)-, (2R,5S,6S,8S,10R)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
SPIRO(4.5)DECANE-6-CARBOXALDEHYDE, 8-HYDROXY-10-METHYL-2-(1-METHYLETHENYL)-, (2R,5S,6S,8S,10R)-
Role
alias
Source
HERB_v2
Preferred
No
Name
SPIRO(4.5)DECANE-6-CARBOXALDEHYDE, 8-HYDROXY-10-METHYL-2-(1-METHYLETHENYL)-, (5S-(5.ALPHA.(S*),6.BETA.,8.BETA.,10.BETA.))-
Role
alias
Source
HERB_v2
Preferred
No
Name
SPIRO(4.5)DECANE-6-CARBOXALDEHYDE, 8-HYDROXY-10-METHYL-2-(1-METHYLETHENYL)-, (5S-(5.ALPHA.(S*),6.BETA.,8.BETA.,10.BETA.))-
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-SIC6883O43
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-SIC6883O43
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-hydroxy-11-spirovetiven-14-al
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
马铃薯
Role
TCM_name
Source
TCMBank
Preferred
No
Name
MA LING SHU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Potato
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(2R,5S,6S,8S,10R)-8-hydroxy-10-methyl-2-(prop-1-en-2-yl)spiro[4.5]decane-6-carbaldehyde(2R,5S,6S,8S,10R)-8-hydroxy-2-isopropenyl-10-methylspiro[4.5]decane-6-carbaldehyde(3R,5S,6R,8S,10S)-8-hydroxy-6-methyl-3-prop-1-en-2-ylspiro[4.5]decane-10-carbaldehyde35951-50-9CHEBI:27774SIC6883O43SPIRO(4.5)DECANE-6-CARBOXALDEHYDE, 8-HYDROXY-10-METHYL-2-(1-METHYLETHENYL)-, (2R,5S,6S,8S,10R)-SPIRO(4.5)DECANE-6-CARBOXALDEHYDE, 8-HYDROXY-10-METHYL-2-(1-METHYLETHENYL)-, (5S-(5.ALPHA.(S*),6.BETA.,8.BETA.,10.BETA.))-UNII-SIC6883O432-hydroxy-11-spirovetiven-14-al马铃薯MA LING SHUPotato
Cross References
Trusted external identifiers retained for this final record.
Cas
35951-50-9
Herb
HBIN033623HBIN005711
Npass
NPC199316
Tcmid
13010
Tcm Id
8629
Pub Chem
442383
Tcmbank
TCMBANKIN016976TCMBANKIN010202TCMBANKIN054483
Etcm Ingredient
Lubimin
Itcmdb Generated
ITX-INGREDIENT-95ABF42E075DITX-INGREDIENT-153B805B21FA
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.85216
Jx
2.19482
Jy
2.22683
Bic
0.8913
Cic
0.23529
Phi
3.44124
Sic
0.94243
Log D
2.721
Sc 0
17
Sc 1
18
Sc 2
27
Alog P
2.721
Chi 0
12.6294
Chi 1
7.99203
Chi 2
7.56285
In Ch I
InChI=1S/C15H24O2/c1-10(2)12-4-5-15(8-12)11(3)6-14(17)7-13(15)9-16/h9,11-14,17H,1,4-8H2,2-3H3/t11-,12-,13-,14+,15+/m1/s1
Mol Wt
236.355
Pmi X
87.8497
Energy
25.62
Sc 3 C
9
Sc 3 P
37
Smiles
CC1CC(CC(C12CCC(C2)C(=C)C)C=O)O
Zagreb
90
Chi 3 C
1.66151
Chi 3 P
6.29571
Chi V 0
10.9849
Chi V 1
6.78076
Chi V 2
6.28809
Kappa 1
13.4321
Kappa 2
4.93827
Kappa 3
2.29072
Mol Log P
2.954900000000002
Sc 3 Ch
0
Alog P Mr
69.036
Chi 3 Ch
0
Dipole X
1.64011
Dipole Y
-0.09458
Dipole Z
1.20816
Iac Mean
1.19554
In Ch Ikey
CEVNHRPKRNTGKO-ZSAUSMIDSA-N
Is Chiral
0
Tcm Name
马铃薯
Admet Bbb
0.084
Chi V 3 C
1.32391
Chi V 3 P
5.31741
Es Sum D O
11.355
Es Sum T N
0
E Adj Equ
210.607
E Adj Mag
310.764
Hba Count
1
Hbd Count
1
Iac Total
49.0172
Jurs Rasa
0.77749
Jurs Rncg
0.32092
Jurs Rncs
15.7486
Jurs Rpcg
0.61268
Jurs Rpcs
12.7261
Jurs Rpsa
0.2225
Jurs Sasa
413.161
Jurs Tasa
321.23
Jurs Tpsa
91.9314
Num Atoms
17
Num Bonds
18
Num Rings
2
Shadow Xy
64.0937
Shadow Xz
46.5802
Shadow Yz
33.7965
Shadow Nu
2.15752
Tcm Name2
MA LING SHU
V Adj Equ
156.739
V Adj Mag
186.117
Mol2 Path
/TCM_database/2003_3d_all/4979.mol2
Reference
658
Chi V 3 Ch
0
Dipole Mag
2.03926
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
9.823
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
12.8173
Kappa 2 Am
4.56422
Kappa 3 Am
2.07706
Num Hdonors
1
Num Chains
5
Num Rings3
0
Num Rings4
0
Num Rings5
1
Num Rings6
1
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
4.068
Es Sum Dds N
0
Es Sum Ds Ch
1.096
Es Sum Dss C
1.254
Es Sum S Ch3
4.307
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-325.246
Jurs Dpsa 3
50.827
Jurs Fnsa 1
0.8936
Jurs Fnsa 2
-1.09452
Jurs Fnsa 3
-0.11447
Jurs Fpsa 1
0.10639
Jurs Fpsa 2
0.0214
Jurs Fpsa 3
0.00855
Jurs Pnsa 1
369.203
Jurs Pnsa 2
-452.21
Jurs Pnsa 3
-47.2941
Jurs Ppsa 1
43.9578
Jurs Ppsa 3
3.53287
Jurs Wnsa 1
152.541
Jurs Wnsa 2
-186.836
Jurs Wnsa 3
-19.5401
Jurs Wpsa 1
18.1616
Jurs Wpsa 3
1.45964
Num Pi Bonds
0
Tcm Name En
Potato
Admet Psa 2 D
38.116
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
0
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
4.908
Es Sum Ss Nh2
0
Es Sum Sss Ch
0.792
Es Sum Sss Nh
0
Es Sum Ssss C
0.143
Es Sum Ssss N
0
Nplus O Count
2
Num H Donors
1
Admet Alog P98
2.721
Admet Ext Ppb
-1.59492
Drug Likeness
0.591
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
1
Es Count Dss C
1
Es Count S Ch3
2
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
24
Num Ring Bonds
11
Organic Count
17
Rad Of Gyration
1.95122
Shadow Xyfrac
0.57202
Shadow Xzfrac
0.67834
Shadow Yzfrac
0.65077
Strain Energy
6.94
Es Count Ss Ch2
5
Es Count Ss Nh2
0
Es Count Sss Ch
4
Es Count Sss Nh
0
Es Count Ssss C
1
Es Count Ssss N
0
Molecular Mass
236.178
Molecular Sasa
429.632
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
12.1717
Shadow Ylength
9.2055
Shadow Zlength
5.64152
Admet Bbb Level
1
Isomeric Smiles
C[C@@H]1C[C@@H](C[C@@H]([C@]12CC[C@H](C2)C(=C)C)C=O)O
Molecular Savol
368.24
Num Atom Classes
17
Num Bridge Bonds
0
Num H Acceptors
2
Num Repeat Units
0
Admet Ext Cyp2 D6
-1.44188
Admet Solubility
-3.286
Canonical Smiles
CC1CC(CC(C12CCC(C2)C(=C)C)C=O)O
Herb Alias Names
35951-50-9UNII-SIC6883O43CHEBI:27774SIC6883O43(3R,5S,6R,8S,10S)-8-hydroxy-6-methyl-3-prop-1-en-2-ylspiro[4.5]decane-10-carbaldehyde(2R,5S,6S,8S,10R)-8-hydroxy-10-methyl-2-(prop-1-en-2-yl)spiro[4.5]decane-6-carbaldehyde(2R,5S,6S,8S,10R)-8-hydroxy-2-isopropenyl-10-methylspiro[4.5]decane-6-carbaldehydeSPIRO(4.5)DECANE-6-CARBOXALDEHYDE, 8-HYDROXY-10-METHYL-2-(1-METHYLETHENYL)-, (2R,5S,6S,8S,10R)-SPIRO(4.5)DECANE-6-CARBOXALDEHYDE, 8-HYDROXY-10-METHYL-2-(1-METHYLETHENYL)-, (5S-(5.ALPHA.(S*),6.BETA.,8.BETA.,10.BETA.))-
Minimized Energy
18.68
Molecular Weight
236.180
Molecular Volume
216.77
Molecular Weight
236.35 g/mol
Num Macro Chains
0
Molecular Formula
C15H24O2
Molecular Formula
C15H24O2
Molecular Formula
C15H24O2
Num Rotatable Bonds
2
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
17
Num Explicit Bonds
18
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
2
Molecular Polar Sasa
78.9921
Num Bridge Head Atoms
0
Num Chain Assemblies
4
Num Meso Stereo Atoms
0
Molecular Solubility
-3.474
Admet Ext Hepatotoxic
-7.8979
Admet Unknown Alog P98
0
Molecular Surface Area
266.34
Num Explicit Hydrogens
0
Num H Donors Lipinski
1
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
3
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
2
Molecular Polar Surface Area
37.29
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.183
Admet Ext Ppb Applicability#Md
8.25621
Fda Maximum Daily Dose (Fdamdd)
0.832
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
9.23395
Admet Ext Ppb Applicability#Mdpvalue
0.999934
Molecular Fractional Polar Surface Area
0.14
Admet Ext Hepatotoxic Applicability#Md
8.53228
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.308656
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.690043
Quantitative Estimate Of Drug Likeness（Qed）
0.591