Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 6Ingredient: 1Target: 5Links: 11
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 30604
- Core Entity Id
- 37199
- Source Entity Count
- 1
- Preferred Name
- Prenol
- Name En
- Pubchem Id
- 11173
- Smiles Canonical
- CC(C)=CCO
- Molecular Formula
- C5H10O
- Molecular Weight
- 86.1340
- Inchikey
- ASUAYTHWZCLXAN-UHFFFAOYSA-N
- Inchi
- InChI=1S/C5H10O/c1-5(2)3-4-6/h3,6H,4H2,1-2H3
- Isomeric Smiles
- CC(=CCO)C
- Cas Id
- 135146-66-6
- Ob Score
- 66.6868
- Mol Logp
- 0.9449
- Num H Donors
- 1
- Num H Acceptors
- 1
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.4710
- Polar Surface Area
- 20.2300
- Molecular Volume
- 83.6900
- Alogp
- 1.1070
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Prenol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Prenol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Prenol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Prenol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
花椒
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Zanthoxylum bungeanum
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Pricklyash peel
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
2-Buten-1-ol, 3-methyl-
Role
alias
Source
HERB_v2
Preferred
No
Name
2-Buten-1-ol, 3-methyl-
Role
alias
Source
itcmdb_public
Preferred
No
Name
3,3-Dimethylallyl alcohol
Role
alias
Source
HERB_v2
Preferred
No
Name
3,3-Dimethylallyl alcohol
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-METHYL-2-BUTEN-1-OL
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-METHYL-2-BUTEN-1-OL
Role
alias
Source
HERB_v2
Preferred
No
Name
3-Methyl-2-butenol
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-Methyl-2-butenol
Role
alias
Source
HERB_v2
Preferred
No
Name
3-Methylbut-2-en-1-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-Methylbut-2-en-1-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
3-Methylcrotyl alcohol
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-Methylcrotyl alcohol
Role
alias
Source
HERB_v2
Preferred
No
Name
556-82-1
Role
alias
Source
HERB_v2
Preferred
No
Name
556-82-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
Dimethylallyl alcohol
Role
alias
Source
itcmdb_public
Preferred
No
Name
Dimethylallyl alcohol
Role
alias
Source
HERB_v2
Preferred
No
Name
Prenyl alcohol
Role
alias
Source
itcmdb_public
Preferred
No
Name
Prenyl alcohol
Role
alias
Source
HERB_v2
Preferred
No
Name
17.温里药(11-13)
Role
level1_name
Source
TCMBank
Preferred
No
Name
interior-warming medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
3-Methyl-2-Buten-1-Ol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
3-methyl-2-buten-1-ol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
.gamma.,.gamma.-Dimethylallyl alcohol
Role
alias
Source
TCMBank
Preferred
No
Name
135146-66-6
Role
alias
Source
TCMBank
Preferred
No
Name
2-Butenol, 3-methyl
Role
alias
Source
TCMBank
Preferred
No
Name
2-methyl-2-buten-4-ol
Role
alias
Source
TCMBank
Preferred
No
Name
3,3-Dimethylallyl alcohol, Prenol
Role
alias
Source
TCMBank
Preferred
No
Name
3-Methyl-2-buten-1-ol, >=98%, FG
Role
alias
Source
TCMBank
Preferred
No
Name
3-Methyl-2-butene-1-ol
Role
alias
Source
TCMBank
Preferred
No
Name
3-Methyl-2-butenyl alcohol
Role
alias
Source
TCMBank
Preferred
No
Name
3-methylbut-2-enol
Role
alias
Source
TCMBank
Preferred
No
Name
4-01-00-02129 (Beilstein Handbook Reference)
Role
alias
Source
TCMBank
Preferred
No
Name
55MY0HM445
Role
alias
Source
TCMBank
Preferred
No
Name
56M821
Role
alias
Source
TCMBank
Preferred
No
Name
A830750
Role
alias
Source
TCMBank
Preferred
No
Name
AC1L1WRV
Role
alias
Source
TCMBank
Preferred
No
Name
AC1Q1NVX
Role
alias
Source
TCMBank
Preferred
No
Name
AC1Q77UI
Role
alias
Source
TCMBank
Preferred
No
Name
ACMC-1AZ43
Role
alias
Source
TCMBank
Preferred
No
Name
AJ-24267
Role
alias
Source
TCMBank
Preferred
No
Name
AK-48339
Role
alias
Source
TCMBank
Preferred
No
Name
AKOS005716671
Role
alias
Source
TCMBank
Preferred
No
Name
AN-23688
Role
alias
Source
TCMBank
Preferred
No
Name
ANW-32368
Role
alias
Source
TCMBank
Preferred
No
Name
ASUAYTHWZCLXAN-UHFFFAOYSA-N
Role
alias
Source
TCMBank
Preferred
No
Name
BBL011665
Role
alias
Source
TCMBank
Preferred
No
Name
BB_NC-2261
Role
alias
Source
TCMBank
Preferred
No
Name
BG00599810
Role
alias
Source
TCMBank
Preferred
No
Name
BRN 1633479
Role
alias
Source
TCMBank
Preferred
No
Name
C01390
Role
alias
Source
TCMBank
Preferred
No
Name
CAS-556-82-1
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:16019
Role
alias
Source
TCMBank
Preferred
No
Name
CHEMBL3184952
Role
alias
Source
TCMBank
Preferred
No
Name
CTK1H1855
Role
alias
Source
TCMBank
Preferred
No
Name
DSSTox_CID_7206
Role
alias
Source
TCMBank
Preferred
No
Name
DSSTox_GSID_27206
Role
alias
Source
TCMBank
Preferred
No
Name
DSSTox_RID_78350
Role
alias
Source
TCMBank
Preferred
No
Name
DTXSID2027206
Role
alias
Source
TCMBank
Preferred
No
Name
EBD5438
Role
alias
Source
TCMBank
Preferred
No
Name
EC 209-141-4
Role
alias
Source
TCMBank
Preferred
No
Name
EINECS 209-141-4
Role
alias
Source
TCMBank
Preferred
No
Name
FEMA 3647
Role
alias
Source
TCMBank
Preferred
No
Name
FEMA No. 3647
Role
alias
Source
TCMBank
Preferred
No
Name
FT-0616060
Role
alias
Source
TCMBank
Preferred
No
Name
I14-6190
Role
alias
Source
TCMBank
Preferred
No
Name
InChI=1/C5H10O/c1-5(2)3-4-6/h3,6H,4H2,1-2H
Role
alias
Source
TCMBank
Preferred
No
Name
J-003259
Role
alias
Source
TCMBank
Preferred
No
Name
J-512892
Role
alias
Source
TCMBank
Preferred
No
Name
KB-70950
Role
alias
Source
TCMBank
Preferred
No
Name
KS-00000W7D
Role
alias
Source
TCMBank
Preferred
No
Name
KSC271Q5L
Role
alias
Source
TCMBank
Preferred
No
Name
LMFA05000106
Role
alias
Source
TCMBank
Preferred
No
Name
LS-2909
Role
alias
Source
TCMBank
Preferred
No
Name
M0714
Role
alias
Source
TCMBank
Preferred
No
Name
MCULE-3984123588
Role
alias
Source
TCMBank
Preferred
No
Name
MFCD00002916
Role
alias
Source
TCMBank
Preferred
No
Name
Methyl-3-but-2-en-1-ol
Role
alias
Source
TCMBank
Preferred
No
Name
MolPort-001-793-102
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00249194-01
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00257241-01
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00259783-01
Role
alias
Source
TCMBank
Preferred
No
Name
NE10242
Role
alias
Source
TCMBank
Preferred
No
Name
NSC-158709
Role
alias
Source
TCMBank
Preferred
No
Name
PRENOL (3-METHYL-2-BUTEN-1-OL)
Role
alias
Source
TCMBank
Preferred
No
Name
RP18453
Role
alias
Source
TCMBank
Preferred
No
Name
RTR-019627
Role
alias
Source
TCMBank
Preferred
No
Name
SC-77150
Role
alias
Source
TCMBank
Preferred
No
Name
ST24042313
Role
alias
Source
TCMBank
Preferred
No
Name
STL163363
Role
alias
Source
TCMBank
Preferred
No
Name
TR-019627
Role
alias
Source
TCMBank
Preferred
No
Name
TRA0070929
Role
alias
Source
TCMBank
Preferred
No
Name
Tox21_202234
Role
alias
Source
TCMBank
Preferred
No
Name
Tox21_303419
Role
alias
Source
TCMBank
Preferred
No
Name
UNII-55MY0HM445
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC897129
Role
alias
Source
TCMBank
Preferred
No
Name
butenol methyl
Role
alias
Source
TCMBank
Preferred
No
Name
gamma-Methylcrotyl Alcohol
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
花椒Zanthoxylum bungeanumPricklyash peel2-Buten-1-ol, 3-methyl-3,3-Dimethylallyl alcohol3-METHYL-2-BUTEN-1-OL3-Methyl-2-butenol3-Methylbut-2-en-1-ol3-Methylcrotyl alcohol556-82-1Dimethylallyl alcoholPrenyl alcohol17.温里药(11-13)interior-warming medicinal.gamma.,.gamma.-Dimethylallyl alcohol135146-66-62-Butenol, 3-methyl2-methyl-2-buten-4-ol3,3-Dimethylallyl alcohol, Prenol3-Methyl-2-buten-1-ol, >=98%, FG3-Methyl-2-butene-1-ol3-Methyl-2-butenyl alcohol3-methylbut-2-enol4-01-00-02129 (Beilstein Handbook Reference)55MY0HM44556M821A830750AC1L1WRVAC1Q1NVXAC1Q77UIACMC-1AZ43AJ-24267AK-48339AKOS005716671AN-23688ANW-32368ASUAYTHWZCLXAN-UHFFFAOYSA-NBBL011665BB_NC-2261BG00599810BRN 1633479C01390CAS-556-82-1CHEBI:16019CHEMBL3184952CTK1H1855DSSTox_CID_7206DSSTox_GSID_27206DSSTox_RID_78350DTXSID2027206EBD5438EC 209-141-4EINECS 209-141-4FEMA 3647FEMA No. 3647FT-0616060I14-6190InChI=1/C5H10O/c1-5(2)3-4-6/h3,6H,4H2,1-2HJ-003259J-512892KB-70950KS-00000W7DKSC271Q5LLMFA05000106LS-2909M0714MCULE-3984123588MFCD00002916Methyl-3-but-2-en-1-olMolPort-001-793-102NCGC00249194-01NCGC00257241-01NCGC00259783-01NE10242NSC-158709PRENOL (3-METHYL-2-BUTEN-1-OL)RP18453RTR-019627SC-77150ST24042313STL163363TR-019627TRA0070929Tox21_202234Tox21_303419UNII-55MY0HM445ZINC897129butenol methylgamma-Methylcrotyl Alcohol
Cross References
Trusted external identifiers retained for this final record.
Cas
135146-66-6
Herb
HBIN040708HBIN008875HBIN008877
Npass
NPC242117
Tcmid
23716
Tcmsp
MOL003582
Sym Map
SMIT05631SMIT18420
Tcm Id
80448045
Pub Chem
11173
Tcmbank
TCMBANKIN006297TCMBANKIN058902
Etcm Ingredient
3-methyl-2-buten-1-ol
Itcmdb Generated
ITX-INGREDIENT-3AF2854972BCITX-INGREDIENT-4A37977C391D
Attributes
Merged source attributes and domain-specific metadata.
Ic
2.25162
Jx
3.07822
Jy
3.15673
Bic
0.87104
Cic
0.33333
Phi
2.76712
Sic
0.87104
Log D
1.107
Sc 0
6
Sc 1
5
Sc 2
5
Type
Other ingredients
Alog P
1.107
Chi 0
4.99156
Chi 1
2.77005
Chi 2
2.18252
In Ch I
InChI=1S/C5H10O/c1-5(2)3-4-6/h3,6H,4H2,1-2H3
Mol Wt
86.134
Pmi X
8.38519
Cas Id
135146-66-6
Energy
0.31
Sc 3 C
1
Sc 3 P
3
Smiles
C([H])([H])(O[H])\C([H])=C(/C([H])([H])[H])\C([H])([H])[H]
Zagreb
20
37 Flag
37
Chi 3 C
0.40824
Chi 3 P
0.86602
Chi V 0
4.23167
Chi V 1
2.01315
Chi V 2
1.46404
C Count
5
Kappa 1
6
Kappa 2
3.2
Kappa 3
5.33333
Mol Log P
0.9449000000000001
N Count
0
O Count
1
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
27.379
Chi 3 Ch
0
Dipole X
0.34855
Dipole Y
-0.08363
Dipole Z
-0.00011
Iac Mean
1.19819
In Ch Ikey
ASUAYTHWZCLXAN-UHFFFAOYSA-N
Is Chiral
0
Ob Score
66.6868187266.687
Suppress
0
Tcm Name
花椒
Admet Bbb
-0.141
Chi V 3 C
0.28867
Chi V 3 P
0.49953
Es Sum D O
0
Es Sum T N
0
E Adj Equ
24.2738
E Adj Mag
33.2193
Hba Count
0
Hbd Count
1
Iac Total
19.1711
Jurs Rasa
0.77038
Jurs Rncg
0.63348
Jurs Rncs
35.0236
Jurs Rpcg
1
Jurs Rpcs
32.123
Jurs Rpsa
0.22961
Jurs Sasa
240.78
Jurs Tasa
185.492
Jurs Tpsa
55.2874
Num Atoms
6
Num Bonds
5
Num Rings
0
Shadow Xy
29.5507
Shadow Xz
21.4372
Shadow Yz
15.0255
Shadow Nu
2.36708
Tcm Name2
Zanthoxylum bungeanum
V Adj Equ
30.6866
V Adj Mag
33.2193
Mol2 Path
/TCM_database/17.温里药(11-13)/花椒/Zanthoxylum bungeanum/structure/Prenol.mol2
Chi V 3 Ch
0
Dipole Mag
0.35844
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
8.16
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
5.69999
Kappa 2 Am
2.91276
Kappa 3 Am
5.07036
Num Hdonors
1
Num Chains
2
Num Rings3
0
Num Rings4
0
Num Rings5
0
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
1.763
Es Sum Dss C
1.164
Es Sum S Ch3
3.909
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-176.534
Jurs Dpsa 3
31.0223
Jurs Fnsa 1
0.86658
Jurs Fnsa 2
-0.53646
Jurs Fnsa 3
-0.12063
Jurs Fpsa 1
0.13341
Jurs Fpsa 2
0.00821
Jurs Fpsa 3
0.00821
Jurs Pnsa 1
208.657
Jurs Pnsa 2
-129.168
Jurs Pnsa 3
-29.0447
Jurs Ppsa 1
32.123
Jurs Ppsa 3
1.97759
Jurs Wnsa 1
50.2402
Jurs Wnsa 2
-31.101
Jurs Wnsa 3
-6.99337
Jurs Wpsa 1
7.73455
Jurs Wpsa 3
0.47616
Num Pi Bonds
0
Tcm Name En
Pricklyash peel
Level1 Name
17.温里药(11-13)
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
0.168
Es Sum Ss Nh2
0
Es Sum Sss Ch
0
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
1
Num H Donors
1
Admet Alog P98
1.107
Admet Ext Ppb
-5.31051
Drug Likeness
0.471
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
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
1
Num Fragments
1
Num Hydrogens
10
Num Ring Bonds
0
Organic Count
6
Rad Of Gyration
1.63223
Shadow Xyfrac
0.63666
Shadow Xzfrac
0.78319
Shadow Yzfrac
0.76628
Strain Energy
0.5
Es Count Ss Ch2
1
Es Count Ss Nh2
0
Es Count Sss Ch
0
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
86.0732
Molecular Sasa
263.286
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
8.04924
Shadow Ylength
5.76632
Shadow Zlength
3.40048
Level1 Name En
interior-warming medicinal
Admet Bbb Level
2
Isomeric Smiles
CC(=CCO)C
Molecular Savol
227.549
Molecule Weight
86.15
Num Atom Classes
5
Num Bridge Bonds
0
Num H Acceptors
1
Num Repeat Units
0
Admet Ext Cyp2 D6
-4.5533
Admet Solubility
-0.608
Canonical Smiles
CC(=CCO)C
Herb Alias Names
3-METHYL-2-BUTEN-1-OL556-82-13-Methylbut-2-en-1-ol3,3-Dimethylallyl alcohol2-Buten-1-ol, 3-methyl-Prenyl alcohol3-Methyl-2-butenolDimethylallyl alcohol3-Methylcrotyl alcohol
Minimized Energy
-0.19
Molecular Weight
86.070
Molecular Volume
83.69
Molecular Weight
86.1323
Num Macro Chains
0
Molecular Formula
C5H10O
Molecular Formula
C5H10O
Molecular Formula
C5H10O
Num Rotatable Bonds
1
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
6
Num Explicit Bonds
5
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
0
Num Rotatable Bonds
1
Molecular Polar Sasa
52.1529
Num Bridge Head Atoms
0
Num Chain Assemblies
1
Num Meso Stereo Atoms
0
Molecular Solubility
-0.501
Admet Ext Hepatotoxic
-4.28992
Admet Unknown Alog P98
0
Molecular Surface Area
123.31
Num Explicit Hydrogens
0
Num H Donors Lipinski
1
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
4
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
1
Molecular Polar Surface Area
20.23
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.198
Admet Ext Ppb Applicability#Md
9.90164
Fda Maximum Daily Dose (Fdamdd)
0.022
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
10.5038
Admet Ext Ppb Applicability#Mdpvalue
0.925632
Molecular Fractional Polar Surface Area
0.164
Admet Ext Hepatotoxic Applicability#Md
8.24229
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.053181
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.810561
Quantitative Estimate Of Drug Likeness（Qed）
0.471