ITCMDBv1
IngredientID 28465

Retinol

C20H30O

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Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.

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Experiment: 8Herb: 12Ingredient: 1Reference: 4Target: 19Links: 44
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
28465
Core Entity Id
34825
Source Entity Count
1
Preferred Name
Retinol
Name En
Pubchem Id
11173703
Smiles Canonical
CC1=C(/C=C/C(C)=C/C=C/C(C)=C/CO)C(C)(C)CCC1
Molecular Formula
C20H30O
Molecular Weight
286.4590
Inchikey
FPIPGXGPPPQFEQ-LYJDTWPQSA-N
Inchi
InChI=1S/C20H30O/c1-16(8-6-9-17(2)13-15-21)11-12-19-18(3)10-7-14-20(19,4)5/h6,8-9,11-13,21H,7,10,14-15H2,1-5H3/b9-6+,12-11+,16-8+,17-13+
Isomeric Smiles
CC1=C(C(CCC1)(C)C)/C=C/C(=C/C=C/C(=C/CO)/C)/C
Cas Id
68-26-8
Ob Score
19.5277
Mol Logp
5.5103
Num H Donors
1
Num H Acceptors
1
Num Rotatable Bonds
5
Drug Likeness
0.6610
Polar Surface Area
20.2300
Molecular Volume
270.9600
Alogp
5.3160

Names

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

Name
(2E,4E,6E,8Z)-3,7-Dimethyl-9-(2,6,6-Trimethyl-1-Cyclohexenyl)Nona-2,4,6,8-Tetraen-1-Ol
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Vitamins A
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
(2E,4E,6E,8Z)-3,7-Dimethyl-9-(2,6,6-Trimethyl-1-Cyclohexenyl)Nona-2,4,6,8-Tetraen-1-Ol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
(2E,4E,6E,8Z)-3,7-dimethyl-9-(2,6,6-trimethyl-1-cyclohexenyl)nona-2,4,6,8-tetraen-1-ol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(2E,4E,6E,8Z)-3,7-dimethyl-9-(2,6,6-trimethyl-1-cyclohexenyl)nona-2,4,6,8-tetraen-1-ol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(2e,4e,6e,8z)-3,7-dimethyl-9-(2,6,6-trimethyl-1-cyclohexenyl)nona-2,4,6,8-tetraen-1-ol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(2e,4e,6e,8z)-3,7-dimethyl-9-(2,6,6-trimethyl-1-cyclohexenyl)nona-2,4,6,8-tetraen-1-ol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Oleovitamin A
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Oleovitamin A
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Oleovitamin a
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Oleovitamin a
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Retinol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Retinol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Retinol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Retinol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Retinol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Vitamin A
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Vitamin A
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Vitamin a
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Vitamin a
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Vitamins A
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Vitamins A
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Vitamins a
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Vitamins a
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
川芎
Role
TCM_name
Source
TCMBank
Preferred
No
Name
鹿茸
Role
TCM_name
Source
TCMBank
Preferred
No
Name
CHUAN XIONG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
LU RONG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
(Wallich Ligusticum)
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Hairy AntIer
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
68-26-8
Role
alias
Source
HERB_v2
Preferred
No
Name
68-26-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
Alphalin
Role
alias
Source
HERB_v2
Preferred
No
Name
Alphalin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Alphasterol
Role
alias
Source
itcmdb_public
Preferred
No
Name
Alphasterol
Role
alias
Source
HERB_v2
Preferred
No
Name
Apostavit
Role
alias
Source
itcmdb_public
Preferred
No
Name
Apostavit
Role
alias
Source
HERB_v2
Preferred
No
Name
Aquasynth
Role
alias
Source
HERB_v2
Preferred
No
Name
Aquasynth
Role
alias
Source
itcmdb_public
Preferred
No
Name
Chocola A
Role
alias
Source
HERB_v2
Preferred
No
Name
Chocola A
Role
alias
Source
itcmdb_public
Preferred
No
Name
Vitamin A
Role
alias
Source
HERB_v2
Preferred
No
Name
Vitamin A
Role
alias
Source
itcmdb_public
Preferred
No
Name
Vitamin A1
Role
alias
Source
HERB_v2
Preferred
No
Name
Vitamin A1
Role
alias
Source
itcmdb_public
Preferred
No
Name
all-trans-Retinol
Role
alias
Source
HERB_v2
Preferred
No
Name
all-trans-Retinol
Role
alias
Source
itcmdb_public
Preferred
No
Name
retinol
Role
alias
Source
HERB_v2
Preferred
No
Name
retinol
Role
alias
Source
itcmdb_public
Preferred
No

Aliases

Additional names normalized into the restored final schema.

(2E,4E,6E,8Z)-3,7-Dimethyl-9-(2,6,6-Trimethyl-1-Cyclohexenyl)Nona-2,4,6,8-Tetraen-1-OlVitamins AOleovitamin AVitamin A川芎鹿茸CHUAN XIONGLU RONG(Wallich Ligusticum)Hairy AntIer68-26-8AlphalinAlphasterolApostavitAquasynthChocola AVitamin A1all-trans-Retinol

Cross References

Trusted external identifiers retained for this final record.

Cas
68-26-8
Hit
C0366
Herb
HBIN005554HBIN038043HBIN042130HBIN048036HBIN048075
Npass
NPC16656NPC225416NPC55412
Tcmid
18641232363175536935
Tcmsp
MOL005567MOL010276
Sym Map
SMIT00229SMIT11335SMIT17437SMIT18723SMIT19408SMIT27421
Tcm Id
1505715058150591591889218893188942422924230
Pub Chem
11173703445354
Tcmbank
TCMBANKIN000253TCMBANKIN015330TCMBANKIN018493TCMBANKIN042429TCMBANKIN057557TCMBANKIN059715
Drug Bank
DB00162
Etcm Ingredient
(2E,4E,6E,8Z)-3,7-dimethyl-9-(2,6,6-trimethyl-1-cyclohexenyl)nona-2,4,6,8-tetraen-1-olRetinol
Itcmdb Generated
ITX-INGREDIENT-3208957BA023ITX-INGREDIENT-51043B84E509ITX-INGREDIENT-5B3197EF83C3ITX-INGREDIENT-5CCAF6313829ITX-INGREDIENT-C7A3C4246F56ITX-INGREDIENT-DF47C0CB493BITX-INGREDIENT-EC312C2B1791ITX-INGREDIENT-EEE5121C0E7F

Attributes

Merged source attributes and domain-specific metadata.

Ic
3.42257
Jx
2.76535
Jy
2.77927
Bic
0.72813
Cic
0.96973
Phi
6.90546
Sic
0.77921
Log D
5.316
Sc 0
21
Sc 1
21
Sc 2
28
Type
Other ingredientsOther ingredients,Metabolic ingredients
Alog P
5.316
Chi 0
15.8805
Chi 1
9.86421
Chi 2
8.97185
In Ch I
InChI=1S/C20H30O/c1-16(8-6-9-17(2)13-15-21)11-12-19-18(3)10-7-14-20(19,4)5/h6,8-9,11-13,21H,7,10,14-15H2,1-5H3/b9-6+,12-11+,16-8+,17-13+InChI=1S/C20H30O/c1-16(8-6-9-17(2)13-15-21)11-12-19-18(3)10-7-14-20(19,4)5/h6,8-9,11-13,21H,7,10,14-15H2,1-5H3/b9-6+,12-11-,16-8+,17-13+
Mol Wt
286.4590000000001
Pmi X
68.663168.6889
Cas Id
68-26-8
Energy
7.27.3
Sc 3 C
8
Sc 3 P
31
Smiles
C1(C([H])([H])[H])(C([H])([H])[H])C(\C([H])=C([H])\C(=C([H])\C([H])=C([H])\C(=C([H])\C([H])([H])O[H])\C([H])([H])[H])\C([H])([H])[H])=C(C([H])([H])[H])C([H])([H])C([H])([H])C1([H])[H]C1([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C(\C([H])=C([H])\C(=C([H])\C([H])=C([H])\C(=C([H])\C([H])([H])O[H])\C([H])([H])[H])\C([H])([H])[H])=C(C([H])([H])[H])C([H])([H])C1([H])[H]CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=CCO)C)C
Zagreb
98
Chi 3 C
1.98138
Chi 3 P
6.31702
Chi V 0
14.2397
Chi V 1
7.87495
Chi V 2
6.66529
Kappa 1
19.0476
Kappa 2
9.20918
Kappa 3
6.74297
Mol Log P
5.510300000000006
Sc 3 Ch
0
Version
v1,v2v2
Alog P Mr
97.923
Chi 3 Ch
0
Dipole X
-2.53670.39082
Dipole Y
-1.9179-3.15659
Dipole Z
0.001820.00413
Iac Mean
1.09114
In Ch Ikey
FPIPGXGPPPQFEQ-LYJDTWPQSA-NFPIPGXGPPPQFEQ-OVSJKPMPSA-N
Is Chiral
0
Ob Score
19.5276507919.52765119.52821.90080121.9008010521.901
Suppress
0
Tcm Name
川芎鹿茸
Admet Bbb
1.16
Chi V 3 C
1.53938
Chi V 3 P
4.18685
Es Sum D O
0
Es Sum T N
0
E Adj Equ
242.157
E Adj Mag
325.212
Hba Count
0
Hbd Count
1
Iac Total
55.6484
Jurs Rasa
0.898870.90012
Jurs Rncg
0.29441
Jurs Rncs
15.835916.1513
Jurs Rpcg
1
Jurs Rpcs
31.156932.3645
Jurs Rpsa
0.099870.10112
Jurs Sasa
538.53542.5
Jurs Tasa
484.743487.641
Jurs Tpsa
53.787454.8588
Num Atoms
21
Num Bonds
21
Num Rings
1
Shadow Xy
88.302988.4001
Shadow Xz
61.63961.6915
Shadow Yz
29.954830.1616
Shadow Nu
3.198083.21143
Tcm Name2
CHUAN XIONGLU RONG
V Adj Equ
200.089
V Adj Mag
226.477
Mol2 Path
/TCM_database/2003_3d_all/6477.mol2/TCM_database/2003_3d_all/8908.mol2/TCM_database/2007_3d_all/18656.mol2
Reference
22, 658, 660, 15212, 660, 658
Chi V 3 Ch
0
Dipole Mag
3.180123.18069
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
8.805
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
17.7109
Kappa 2 Am
8.1879
Kappa 3 Am
5.88734
Num Hdonors
1
Num Chains
6
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
1
Num Rings7
0
Num Rings8
0
Es Count D O
0
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
0
Es Sum Dds N
0
Es Sum Ds Ch
12.466
Es Sum Dss C
5.358
Es Sum S Ch3
11.068
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-473.801-480.186
Jurs Dpsa 3
45.096545.6503
Jurs Fnsa 1
0.93990.94256
Jurs Fnsa 2
-1.25189-1.25544
Jurs Fnsa 3
-0.08003-0.0806
Jurs Fpsa 1
0.057430.06009
Jurs Fpsa 2
0.003550.00371
Jurs Fpsa 3
0.003550.00371
Jurs Pnsa 1
506.166511.343
Jurs Pnsa 2
-674.178-681.074
Jurs Pnsa 3
-43.0939-43.7225
Jurs Ppsa 1
31.156932.3645
Jurs Ppsa 3
1.927892.00261
Jurs Wnsa 1
272.586277.404
Jurs Wnsa 2
-363.065-369.483
Jurs Wnsa 3
-23.2074-23.7194
Jurs Wpsa 1
16.902617.4293
Jurs Wpsa 3
1.045881.07847
Num Pi Bonds
0
Tcm Name En
(Wallich Ligusticum)Hairy AntIer
Admet Psa 2 D
20.815
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
3.916
Es Sum Ss Nh2
0
Es Sum Sss Ch
0
Es Sum Sss Nh
0
Es Sum Ssss C
0.3
Es Sum Ssss N
0
Nplus O Count
1
Num H Donors
1
Admet Alog P98
5.316
Admet Ext Ppb
14.3144
Drug Likeness
0.661
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
0
Es Count Dds N
0
Es Count Ds Ch
6
Es Count Dss C
4
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
1
Num Fragments
1
Num Hydrogens
30
Num Ring Bonds
6
Organic Count
21
Rad Of Gyration
3.955443.96143
Shadow Xyfrac
0.597420.59823
Shadow Xzfrac
0.599840.60287
Shadow Yzfrac
0.650120.65349
Strain Energy
1.381.41
Es Count Ss Ch2
4
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
286.23
Molecular Sasa
550.796
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
18.127918.1281
Shadow Ylength
8.142428.16246
Shadow Zlength
5.644785.66842
Admet Bbb Level
0
Isomeric Smiles
CC1=C(C(CCC1)(C)C)/C=C/C(=C/C=C/C(=C/CO)/C)/CCC1=C(C(CCC1)(C)C)/C=C\C(=C\C=C\C(=C\CO)\C)\C
Molecular Savol
473.869
Molecule Weight
286.5
Num Atom Classes
20
Num Bridge Bonds
0
Num H Acceptors
1
Num Repeat Units
0
Admet Ext Cyp2 D6
-0.099949
Admet Solubility
-5.092
Canonical Smiles
CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=CCO)C)C
Minimized Energy
5.795.92
Molecular Weight
286.230
Molecular Volume
270.96
Molecular Weight
286.45286.452286.5 g/mol
Molecule Formula
C20H30O
Num Macro Chains
0
Molecular Formula
C20H30O
Molecular Formula
C20H30O
Molecular Formula
C20H30O
Num Rotatable Bonds
5
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
21
Num Explicit Bonds
21
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
5
Molecular Polar Sasa
52.1529
Num Bridge Head Atoms
0
Num Chain Assemblies
3
Num Meso Stereo Atoms
0
Molecular Solubility
-6.324
Admet Ext Hepatotoxic
4.12881
Admet Unknown Alog P98
0
Molecular Surface Area
366.3
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
1
Molecular Polar Surface Area
20.23
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.094
Admet Ext Ppb Applicability#Md
10.6804
Fda Maximum Daily Dose (Fdamdd)
0.8860.906
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
9.93948
Admet Ext Ppb Applicability#Mdpvalue
0.651156
Molecular Fractional Polar Surface Area
0.055
Admet Ext Hepatotoxic Applicability#Md
9.30147
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.127572
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.312874
Quantitative Estimate Of Drug Likeness（Qed）
0.661