ITCMDBv1
IngredientID 37466

1-deoxyeucommiol

C9H16O3

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

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Herb: 7Ingredient: 1Target: 6Links: 13
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
37466
Core Entity Id
56295
Source Entity Count
1
Preferred Name
1-deoxyeucommiol
Name En
Pubchem Id
10975947
Smiles Canonical
OCC[C@H]1CCC(CO)=C1CO
Molecular Formula
C9H16O3
Molecular Weight
172.2240
Inchikey
WUSPNVLGDGOZEV-VXNVDRBHSA-N
Inchi
InChI=1S/C9H16O3/c1-6-4-9(12)7(2-3-10)8(6)5-11/h7,9-12H,2-5H2,1H3/t7-,9-/m1/s1
Isomeric Smiles
CC1=C([C@H]([C@@H](C1)O)CCO)CO
Cas Id
Ob Score
11.2406
Mol Logp
0.0584
Num H Donors
3
Num H Acceptors
3
Num Rotatable Bonds
3
Drug Likeness
0.5270
Polar Surface Area
60.6900
Molecular Volume
151.2600
Alogp
0.0300

Names

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

Name
1-Deoxyeucommiol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
1-Deoxyeucommiol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
1-Deoxyeucommiol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
1-deoxyeucommiol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
1-deoxyeucommiol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
10-Deoxyeucommiol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
10-Deoxyeucommiol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
10-deoxyeucommiol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
10-deoxyeucommiol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
吊灯树
Role
TCM_name
Source
TCMBank
Preferred
No
Name
杜仲
Role
TCM_name
Source
TCMBank
Preferred
No
Name
DIAO DENG SHU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
DU ZHONG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Eucommia
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Sausagetree
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(1R,2R)-2-(2-hydroxyethyl)-3-(hydroxymethyl)-4-methylcyclopent-3-en-1-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1R,2R)-2-(2-hydroxyethyl)-3-(hydroxymethyl)-4-methylcyclopent-3-en-1-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
(1R,5R)-5-Hydroxy-2-(hydroxymethyl)-3-methyl-2-cyclopentene-1-ethanol
Role
alias
Source
HERB_v2
Preferred
No
Name
(1R,5R)-5-Hydroxy-2-(hydroxymethyl)-3-methyl-2-cyclopentene-1-ethanol
Role
alias
Source
itcmdb_public
Preferred
No
Name
1-Deoxyeucommiol
Role
alias
Source
HERB_v2
Preferred
No
Name
1-Deoxyeucommiol
Role
alias
Source
itcmdb_public
Preferred
No
Name
1-deoxyeucommiol
Role
alias
Source
TCMBank
Preferred
No
Name
10-Deoxyeucommiol
Role
alias
Source
HERB_v2
Preferred
No
Name
10-Deoxyeucommiol
Role
alias
Source
itcmdb_public
Preferred
No
Name
10-de-oxyeucommiol
Role
alias
Source
TCMBank
Preferred
No
Name
2-Cyclopentene-1-ethanol, 5-hydroxy-2-(hydroxymethyl)-3-methyl-, (1R,5R)-
Role
alias
Source
HERB_v2
Preferred
No
Name
2-Cyclopentene-1-ethanol, 5-hydroxy-2-(hydroxymethyl)-3-methyl-, (1R,5R)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Cyclopentene-1-ethanol, 5-hydroxy-2-(hydroxymethyl)-3-methyl-, (1R-trans)-
Role
alias
Source
HERB_v2
Preferred
No
Name
2-Cyclopentene-1-ethanol, 5-hydroxy-2-(hydroxymethyl)-3-methyl-, (1R-trans)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-[(1R)-2,3-bis(hydroxymethyl)-1-cyclopent-2-enyl]ethanol
Role
alias
Source
TCMBank
Preferred
No
Name
2-[(1R)-2,3-bis(hydroxymethyl)cyclopent-2-en-1-yl]ethanol
Role
alias
Source
TCMBank
Preferred
No
Name
2-[(1R)-2,3-dimethylol-1-cyclopent-2-enyl]ethanol
Role
alias
Source
TCMBank
Preferred
No
Name
3GV9J2GPP2
Role
alias
Source
itcmdb_public
Preferred
No
Name
3GV9J2GPP2
Role
alias
Source
HERB_v2
Preferred
No
Name
79307-47-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
79307-47-4
Role
alias
Source
HERB_v2
Preferred
No
Name
AC1NSUE9
Role
alias
Source
TCMBank
Preferred
No
Name
CHEMBL4592629
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL4592629
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-3GV9J2GPP2
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-3GV9J2GPP2
Role
alias
Source
itcmdb_public
Preferred
No

Aliases

Additional names normalized into the restored final schema.

10-Deoxyeucommiol吊灯树杜仲DIAO DENG SHUDU ZHONGEucommiaSausagetree(1R,2R)-2-(2-hydroxyethyl)-3-(hydroxymethyl)-4-methylcyclopent-3-en-1-ol(1R,5R)-5-Hydroxy-2-(hydroxymethyl)-3-methyl-2-cyclopentene-1-ethanol10-de-oxyeucommiol2-Cyclopentene-1-ethanol, 5-hydroxy-2-(hydroxymethyl)-3-methyl-, (1R,5R)-2-Cyclopentene-1-ethanol, 5-hydroxy-2-(hydroxymethyl)-3-methyl-, (1R-trans)-2-[(1R)-2,3-bis(hydroxymethyl)-1-cyclopent-2-enyl]ethanol2-[(1R)-2,3-bis(hydroxymethyl)cyclopent-2-en-1-yl]ethanol2-[(1R)-2,3-dimethylol-1-cyclopent-2-enyl]ethanol3GV9J2GPP279307-47-4AC1NSUE9CHEMBL4592629UNII-3GV9J2GPP2

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN000105HBIN002481
Npass
NPC14668NPC222660
Tcmid
3861551725173
Tcmsp
MOL012305
Sym Map
SMIT13076SMIT14996
Pub Chem
109759475316559
Tcmbank
TCMBANKIN035051TCMBANKIN049338TCMBANKIN052873
Etcm Ingredient
1-Deoxyeucommiol10-Deoxyeucommiol
Itcmdb Generated
ITX-INGREDIENT-080DED0B302AITX-INGREDIENT-A9D0AA769AE2ITX-INGREDIENT-C48E71DD08B0

Attributes

Merged source attributes and domain-specific metadata.

Ic
2.85538
Jx
2.56209
Jy
2.64218
Bic
0.77163
Cic
0.72957
Phi
3.71913
Sic
0.79649
Log D
0.03
Sc 0
12
Sc 1
12
Sc 2
15
Alog P
0.03
Chi 0
8.97469
Chi 1
5.82922
Chi 2
4.36653
In Ch I
InChI=1S/C9H16O3/c1-6-4-9(12)7(2-3-10)8(6)5-11/h7,9-12H,2-5H2,1H3/t7-,9-/m1/s1
Mol Wt
172.224
Pmi X
47.1798
Energy
18.93
Sc 3 C
3
Sc 3 P
20
Smiles
C1(C([H])([H])O[H])=C(C([H])([H])O[H])C([H])([H])C([H])([H])[C@]1([H])C([H])([H])C([H])([H])O[H]C1CC(=C(C1CCO)CO)CO
Zagreb
54
Chi 3 C
0.46941
Chi 3 P
3.77449
Chi V 0
7.16163
Chi V 1
4.36451
Chi V 2
3.1929
Kappa 1
10.0833
Kappa 2
4.88888
Kappa 3
2.25
Mol Log P
0.05840000000000006
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
47.312
Chi 3 Ch
0
Dipole X
-0.59301
Dipole Y
1.53121
Dipole Z
-0.13706
Iac Mean
1.33291
In Ch Ikey
WUSPNVLGDGOZEV-VXNVDRBHSA-N
Is Chiral
0
Ob Score
11.24061311.2406131111.241
Suppress
1
Tcm Name
吊灯树杜仲
Admet Bbb
-1.133
Chi V 3 C
0.37139
Chi V 3 P
2.58026
Es Sum D O
0
Es Sum T N
0
E Adj Equ
106.313
E Adj Mag
147.207
Hba Count
0
Hbd Count
3
Iac Total
37.3217
Jurs Rasa
0.59397
Jurs Rncg
0.28852
Jurs Rncs
15.3955
Jurs Rpcg
0.37452
Jurs Rpcs
9.49806
Jurs Rpsa
0.40602
Jurs Sasa
333.028
Jurs Tasa
197.81
Jurs Tpsa
135.218
Num Atoms
12
Num Bonds
12
Num Rings
1
Shadow Xy
51.3014
Shadow Xz
33.0199
Shadow Yz
23.476
Shadow Nu
2.75128
Tcm Name2
DIAO DENG SHUDU ZHONG
V Adj Equ
93.6032
V Adj Mag
110.039
Mol2 Path
/TCM_database/2003_3d_all/2169.mol2/TCM_database/2007_3d_all/05174.mol2
Reference
23418
Chi V 3 Ch
0
Dipole Mag
1.64774
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
26.668
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
9.70605
Kappa 2 Am
4.59811
Kappa 3 Am
2.07233
Num Hdonors
3
Num Chains
3
Num Rings3
0
Num Rings4
0
Num Rings5
1
Num Rings6
0
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
0
Es Sum Dss C
1.919
Es Sum S Ch3
0
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-139.807
Jurs Dpsa 3
62.0182
Jurs Fnsa 1
0.7099
Jurs Fnsa 2
-0.97505
Jurs Fnsa 3
-0.1695
Jurs Fpsa 1
0.29009
Jurs Fpsa 2
0.05019
Jurs Fpsa 3
0.01672
Jurs Pnsa 1
236.418
Jurs Pnsa 2
-324.717
Jurs Pnsa 3
-56.4468
Jurs Ppsa 1
96.6105
Jurs Ppsa 3
5.57149
Jurs Wnsa 1
78.7339
Jurs Wnsa 2
-108.14
Jurs Wnsa 3
-18.7984
Jurs Wpsa 1
32.174
Jurs Wpsa 3
1.85546
Num Pi Bonds
0
Tcm Name En
EucommiaSausagetree
Admet Psa 2 D
62.446
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
3
Es Count Ss O
0
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
2.785
Es Sum Ss Nh2
0
Es Sum Sss Ch
0.293
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
3
Num H Donors
3
Admet Alog P98
0.03
Admet Ext Ppb
-4.45397
Drug Likeness
0.527
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
0
Es Count Dss C
2
Es Count S Ch3
0
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
3
Num Fragments
1
Num Hydrogens
16
Num Ring Bonds
5
Organic Count
12
Rad Of Gyration
1.78044
Shadow Xyfrac
0.59272
Shadow Xzfrac
0.75363
Shadow Yzfrac
0.74625
Strain Energy
5.11
Es Count Ss Ch2
6
Es Count Ss Nh2
0
Es Count Sss Ch
1
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
172.11
Molecular Sasa
360.909
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
10.9793
Shadow Ylength
7.88315
Shadow Zlength
3.99061
Admet Bbb Level
3
Isomeric Smiles
CC1=C([C@H]([C@@H](C1)O)CCO)CO
Molecular Savol
310.363
Molecule Weight
172.25
Num Atom Classes
12
Num Bridge Bonds
0
Num H Acceptors
3
Num Repeat Units
0
Admet Ext Cyp2 D6
-4.86179
Admet Solubility
0.739
Canonical Smiles
CC1=C(C(C(C1)O)CCO)CO
Herb Alias Names
1-Deoxyeucommiol3GV9J2GPP279307-47-4UNII-3GV9J2GPP2(1R,2R)-2-(2-hydroxyethyl)-3-(hydroxymethyl)-4-methylcyclopent-3-en-1-olCHEMBL4592629(1R,5R)-5-Hydroxy-2-(hydroxymethyl)-3-methyl-2-cyclopentene-1-ethanol2-Cyclopentene-1-ethanol, 5-hydroxy-2-(hydroxymethyl)-3-methyl-, (1R,5R)-2-Cyclopentene-1-ethanol, 5-hydroxy-2-(hydroxymethyl)-3-methyl-, (1R-trans)-
Minimized Energy
13.82
Molecular Weight
172.110
Molecular Volume
151.26
Molecular Weight
172.22 g/mol172.222
Molecule Formula
C9H16O3
Num Macro Chains
0
Molecular Formula
C9H16O3
Molecular Formula
C9H16O3
Molecular Formula
C9H16O3
Num Rotatable Bonds
3
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
12
Num Explicit Bonds
12
Num Negative Atoms
0
Num Positive Atoms
0
Link Ingredient Id
13076.0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
4
Molecular Polar Sasa
123.156
Num Bridge Head Atoms
0
Num Chain Assemblies
3
Num Meso Stereo Atoms
0
Molecular Solubility
-0.324
Admet Ext Hepatotoxic
-4.7933
Admet Unknown Alog P98
0
Molecular Surface Area
192.01
Num Explicit Hydrogens
0
Num H Donors Lipinski
3
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
5
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
3
Molecular Polar Surface Area
60.69
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.341
Admet Ext Ppb Applicability#Md
10.6312
Fda Maximum Daily Dose (Fdamdd)
0.1170.701
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
10.6829
Admet Ext Ppb Applicability#Mdpvalue
0.675055
Molecular Fractional Polar Surface Area
0.316
Admet Ext Hepatotoxic Applicability#Md
10.5303
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.039175
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.024752
Quantitative Estimate Of Drug Likeness（Qed）
0.5250.527