ITCMDBv1
IngredientID 29434

Perillyl alcohol

C10H16O

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Relationship Network

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

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Trial: 5Herb: 12Ingredient: 1Meta-analysis: 2Reference: 4Target: 9Links: 32
Arranging relationship network...

Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
29434
Core Entity Id
35901
Source Entity Count
1
Preferred Name
Perillyl alcohol
Name En
Pubchem Id
10819
Smiles Canonical
C=C(C)C1CCC(CO)CC1
Molecular Formula
C10H16O
Molecular Weight
152.2370
Inchikey
GMYHXOPIKMGWOM-UHFFFAOYSA-N
Inchi
InChI=1S/C10H16O/c1-8(2)10-5-3-9(7-11)4-6-10/h3,10-11H,1,4-7H2,2H3
Isomeric Smiles
CC(=C)C1CCC(=CC1)CO
Cas Id
18457-55-1
Ob Score
46.2390
Mol Logp
2.2813
Num H Donors
1
Num H Acceptors
1
Num Rotatable Bonds
2
Drug Likeness
0.6020
Polar Surface Area
20.2300
Molecular Volume
144.4000
Alogp
2.4110

Names

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

Name
Perillyl Alcohol
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Dihydroperilla Alcohol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Dihydroperilla alcohol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Dihydroperilla alcohol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Dihydroperilla alcohol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Dihydroperilla alcohol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Perilla Alcohol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Perillyl Alcohol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Perillyl alcohol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Perillyl alcohol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Perillyl alcohol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Perillyl alcohol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
九里香;回回苏梗;回回苏叶
Role
TCM_name
Source
TCMBank
Preferred
No
Name
紫苏叶
Role
TCM_name
Source
TCMBank
Preferred
No
Name
JIU LI XIANG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
ZI SU YE
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Common Jasminorange;Crisped Common Perilla Stem;Crisped Common PeriIIa Leaf
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Common PeriIIa Leaf
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(4-prop-1-en-2-ylcyclohexyl)methanol
Role
alias
Source
HERB_v2
Preferred
No
Name
(4-prop-1-en-2-ylcyclohexyl)methanol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(S)-(-)-Perillyl alcohol
Role
alias
Source
TCMBank
Preferred
No
Name
(S)-4-Isopropenyl-1-cyclohexenylmethanol
Role
alias
Source
TCMBank
Preferred
No
Name
(S)-p-Mentha-1,8-dien-7-ol
Role
alias
Source
TCMBank
Preferred
No
Name
1-Cyclohexene-1-methanol, 4-(1-methylethenyl)
Role
alias
Source
TCMBank
Preferred
No
Name
1-Cyclohexene-1-methanol, 4-(1-methylethenyl)-
Role
alias
Source
HERB_v2
Preferred
No
Name
1-Cyclohexene-1-methanol, 4-(1-methylethenyl)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
18457-55-1
Role
alias
Source
TCMBank
Preferred
No
Name
18479-64-6
Role
alias
Source
HERB_v2
Preferred
No
Name
18479-64-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
218391_ALDRICH
Role
alias
Source
TCMBank
Preferred
No
Name
22521-57-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
22521-57-9
Role
alias
Source
HERB_v2
Preferred
No
Name
536-59-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
536-59-4
Role
alias
Source
HERB_v2
Preferred
No
Name
77311_FLUKA
Role
alias
Source
TCMBank
Preferred
No
Name
C02452
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:10782
Role
alias
Source
TCMBank
Preferred
No
Name
Dihydrocuminyl alcohol
Role
alias
Source
HERB_v2
Preferred
No
Name
Dihydrocuminyl alcohol
Role
alias
Source
itcmdb_public
Preferred
No
Name
Hydrocumin alcohol
Role
alias
Source
HERB_v2
Preferred
No
Name
Hydrocumin alcohol
Role
alias
Source
itcmdb_public
Preferred
No
Name
InChI=1/C10H16O/c1-8(2)10-5-3-9(7-11)4-6-10/h3,10-11H,1,4-7H2,2H
Role
alias
Source
TCMBank
Preferred
No
Name
Isocarveol
Role
alias
Source
HERB_v2
Preferred
No
Name
Isocarveol
Role
alias
Source
itcmdb_public
Preferred
No
Name
LMPR01020028
Role
alias
Source
TCMBank
Preferred
No
Name
NCI60_013758
Role
alias
Source
TCMBank
Preferred
No
Name
NSC641066
Role
alias
Source
TCMBank
Preferred
No
Name
Perilla alcohol
Role
alias
Source
HERB_v2
Preferred
No
Name
Perilla alcohol
Role
alias
Source
itcmdb_public
Preferred
No
Name
Perillic alcohol
Role
alias
Source
TCMBank
Preferred
No
Name
Perillol
Role
alias
Source
HERB_v2
Preferred
No
Name
Perillol
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL3129182
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL3129182
Role
alias
Source
itcmdb_public
Preferred
No
Name
Shisool
Role
alias
Source
itcmdb_public
Preferred
No
Name
Shisool
Role
alias
Source
HERB_v2
Preferred
No
Name
W266418_ALDRICH
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC03861538
Role
alias
Source
TCMBank
Preferred
No
Name
[(4S)-4-(prop-1-en-2-yl)cyclohex-1-en-1-yl]methanol
Role
alias
Source
TCMBank
Preferred
No
Name
[(4S)-4-isopropenyl-1-cyclohexenyl]methanol
Role
alias
Source
TCMBank
Preferred
No
Name
[(4S)-4-prop-1-en-2-yl-1-cyclohexenyl]methanol
Role
alias
Source
TCMBank
Preferred
No
Name
cis-isopulegone
Role
alias
Source
itcmdb_public
Preferred
No
Name
cis-isopulegone
Role
alias
Source
HERB_v2
Preferred
No
Name
cis-p-Menth-8-en-7-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
cis-p-Menth-8-en-7-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
p-Mentha-1,8-dien-7-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
p-Mentha-1,8-dien-7-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
p-Mentha-1,8-dien-7-ol
Role
alias
Source
TCMBank
Preferred
No
Name
p-Mentha-1,8-diene-7-ol
Role
alias
Source
TCMBank
Preferred
No
Name
perillyl alcohol
Role
alias
Source
TCMBank
Preferred
No
Name
trans-Shisool
Role
alias
Source
HERB_v2
Preferred
No
Name
trans-Shisool
Role
alias
Source
itcmdb_public
Preferred
No
Name
trans-p-Menth-8-en-7-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
trans-p-Menth-8-en-7-ol
Role
alias
Source
itcmdb_public
Preferred
No

Aliases

Additional names normalized into the restored final schema.

Dihydroperilla AlcoholPerilla Alcohol九里香;回回苏梗;回回苏叶紫苏叶JIU LI XIANGZI SU YECommon Jasminorange;Crisped Common Perilla Stem;Crisped Common PeriIIa LeafCommon PeriIIa Leaf(4-prop-1-en-2-ylcyclohexyl)methanol(S)-(-)-Perillyl alcohol(S)-4-Isopropenyl-1-cyclohexenylmethanol(S)-p-Mentha-1,8-dien-7-ol1-Cyclohexene-1-methanol, 4-(1-methylethenyl)1-Cyclohexene-1-methanol, 4-(1-methylethenyl)-18457-55-118479-64-6218391_ALDRICH22521-57-9536-59-477311_FLUKAC02452CHEBI:10782Dihydrocuminyl alcoholHydrocumin alcoholInChI=1/C10H16O/c1-8(2)10-5-3-9(7-11)4-6-10/h3,10-11H,1,4-7H2,2HIsocarveolLMPR01020028NCI60_013758NSC641066Perillic alcoholPerillolSCHEMBL3129182ShisoolW266418_ALDRICHZINC03861538[(4S)-4-(prop-1-en-2-yl)cyclohex-1-en-1-yl]methanol[(4S)-4-isopropenyl-1-cyclohexenyl]methanol[(4S)-4-prop-1-en-2-yl-1-cyclohexenyl]methanolcis-isopulegonecis-p-Menth-8-en-7-olp-Mentha-1,8-dien-7-olp-Mentha-1,8-diene-7-oltrans-Shisooltrans-p-Menth-8-en-7-ol

Cross References

Trusted external identifiers retained for this final record.

Cas
18457-55-1
Hit
C0087
Herb
HBIN023952HBIN039240
Npass
NPC148216NPC181912
Tcmid
1691516922402445689
Tcmsp
MOL001694
Sym Map
SMIT04066SMIT15083
Tcm Id
1339213393133941339514622149821498314984152181521915220154031540415409154101590015901159021845818459184601858618587185881858918590185911859218593185941859518596185971859822416
Pub Chem
10819369312519954
Tcmbank
TCMBANKIN000104TCMBANKIN053670TCMBANKIN055731
Etcm Ingredient
Dihydroperilla alcoholPerillyl alcohol
Itcmdb Generated
ITX-INGREDIENT-1F72DB03112EITX-INGREDIENT-2D7C437E9C42ITX-INGREDIENT-878251CC6732ITX-INGREDIENT-9B203428B901

Attributes

Merged source attributes and domain-specific metadata.

Ic
2.732153.45943
Jx
2.279532.45473
Jy
2.303782.48114
Bic
0.762110.93487
Cic
00.72727
Phi
2.888743.12705
Sic
0.789770.99999
Log D
2.4112.594
Sc 0
11
Sc 1
11
Sc 2
14
Type
Other ingredients
Alog P
2.4112.594
Chi 0
8.26758
Chi 1
5.23638
Chi 2
4.43307
In Ch I
InChI=1S/C10H16O/c1-8(2)10-5-3-9(7-11)4-6-10/h3,10-11H,1,4-7H2,2H3InChI=1S/C10H18O/c1-8(2)10-5-3-9(7-11)4-6-10/h9-11H,1,3-7H2,2H3
Mol Wt
152.237154.253
Pmi X
21.566922.0152
Energy
0.662.68
Sc 3 C
3
Sc 3 P
16
Smiles
C1([H])([H])C([H])(C(=C([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])(C([H])([H])O[H])C1([H])[H]C1([H])=C(C([H])([H])O[H])C([H])([H])C([H])([H])[C@@]([H])(C(C([H])([H])[H])=C([H])[H])C1([H])[H]CC(=C)C1CCC(=CC1)CO
Zagreb
50
Chi 3 C
0.70412
Chi 3 P
3.41157
Chi V 0
7.137447.34455
Chi V 1
4.178984.49969
Chi V 2
3.338133.74657
Kappa 1
9.0909
Kappa 2
4.13265
Kappa 3
2.5
Mol Log P
2.28132.361200000000001
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
47.48148.254
Chi 3 Ch
0
Dipole X
-0.67390.94482
Dipole Y
-0.859110.63781
Dipole Z
-0.071910.12618
Iac Mean
1.124251.15417
In Ch Ikey
GMYHXOPIKMGWOM-UHFFFAOYSA-NNDTYTMIUWGWIMO-UHFFFAOYSA-N
Is Chiral
0
Ob Score
46.23946.2391668246.239167
Suppress
0
Tcm Name
九里香;回回苏梗;回回苏叶紫苏叶
Admet Bbb
0.2620.318
Chi V 3 C
0.492790.55258
Chi V 3 P
2.404972.80187
Es Sum D O
0
Es Sum T N
0
E Adj Equ
94.4347
E Adj Mag
134.606
Hba Count
0
Hbd Count
1
Iac Total
31.162732.6035
Jurs Rasa
0.851760.85546
Jurs Rncg
0.455210.46919
Jurs Rncs
20.973222.5219
Jurs Rpcg
1
Jurs Rpcs
34.538238.6442
Jurs Rpsa
0.144530.14823
Jurs Sasa
318.756323.824
Jurs Tasa
272.683275.823
Jurs Tpsa
46.072848.0015
Num Atoms
11
Num Bonds
11
Num Rings
1
Shadow Xy
47.93148.0499
Shadow Xz
31.050832.7759
Shadow Yz
18.334919.1264
Shadow Nu
2.550012.65096
Tcm Name2
JIU LI XIANGZI SU YE
V Adj Equ
82.7686
V Adj Mag
98.1075
Mol2 Path
/TCM_database/2003_3d_all/2355.mol2/TCM_database/2003_3d_all/6717.mol2
Reference
26, 11, 660, 2622
Chi V 3 Ch
0
Dipole Mag
0.93641.27903
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
8.8258.893
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
8.535788.79345
Kappa 2 Am
3.72273.91173
Kappa 3 Am
2.191912.33321
Num Hdonors
1
Num Chains
3
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
3.9373.967
Es Sum Dds N
0
Es Sum Ds Ch
02.155
Es Sum Dss C
1.322.473
Es Sum S Ch3
2.0852.115
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-241.468-254.748
Jurs Dpsa 3
34.098234.228
Jurs Fnsa 1
0.878760.89334
Jurs Fnsa 2
-0.75388-0.75666
Jurs Fnsa 3
-0.0992-0.1008
Jurs Fpsa 1
0.106650.12123
Jurs Fpsa 2
0.00490.00778
Jurs Fpsa 3
0.00490.00778
Jurs Pnsa 1
280.112289.286
Jurs Pnsa 2
-241.189-244.122
Jurs Pnsa 3
-31.618-32.6391
Jurs Ppsa 1
34.538238.6442
Jurs Ppsa 3
1.588842.48025
Jurs Wnsa 1
89.287393.6779
Jurs Wnsa 2
-76.8804-79.0525
Jurs Wnsa 3
-10.0784-10.5693
Jurs Wpsa 1
11.184312.3181
Jurs Wpsa 3
0.51450.79059
Num Pi Bonds
0
Tcm Name En
Common Jasminorange;Crisped Common Perilla Stem;Crisped Common PeriIIa LeafCommon PeriIIa Leaf
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
3.5315.228
Es Sum Ss Nh2
0
Es Sum Sss Ch
0.6571.308
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
2.4112.594
Admet Ext Ppb
-2.45856-2.83363
Drug Likeness
0.6020.605
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
01
Es Count Dss C
12
Es Count S Ch3
1
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
1618
Num Ring Bonds
6
Organic Count
11
Rad Of Gyration
1.584751.62631
Shadow Xyfrac
0.71180.73408
Shadow Xzfrac
0.716980.76455
Shadow Yzfrac
0.714280.75297
Strain Energy
0.630.71
Es Count Ss Ch2
45
Es Count Ss Nh2
0
Es Count Sss Ch
12
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
152.12154.136
Molecular Sasa
348.421352.726
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
10.508810.6605
Shadow Ylength
6.228666.31653
Shadow Zlength
4.021354.12107
Admet Bbb Level
1
Isomeric Smiles
CC(=C)C1CCC(=CC1)COCC(=C)C1CCC(CC1)CO
Molecular Savol
300.118301.419
Molecule Weight
152.26
Num Atom Classes
119
Num Bridge Bonds
0
Num H Acceptors
1
Num Repeat Units
0
Admet Ext Cyp2 D6
-2.1322-2.63645
Admet Solubility
-2.231-2.387
Canonical Smiles
CC(=C)C1CCC(=CC1)COCC(=C)C1CCC(CC1)CO
Herb Alias Names
cis-isopulegonetrans-Shisool(4-prop-1-en-2-ylcyclohexyl)methanol[4-(prop-1-en-2-yl)cyclohexyl]methanol18479-64-622521-57-9Shisoolcis-p-Menth-8-en-7-oltrans-p-Menth-8-en-7-olSCHEMBL3129182
Minimized Energy
0.031.97
Molecular Weight
152.120154.140
Molecular Volume
144.4148.86
Molecular Weight
152.23152.233154.249
Molecule Formula
C10H18O
Num Macro Chains
0
Molecular Formula
C10H16OC10H18O
Molecular Formula
C10H16OC10H18O
Molecular Formula
C10H16OC10H18O
Num Rotatable Bonds
2
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
11
Num Explicit Bonds
11
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
2
Molecular Polar Sasa
52.1529
Num Bridge Head Atoms
0
Num Chain Assemblies
2
Num Meso Stereo Atoms
0
Molecular Solubility
-1.945-2.161
Admet Ext Hepatotoxic
-7.00185-8.81295
Admet Unknown Alog P98
0
Molecular Surface Area
183.8185.66
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
0
Num H Acceptors Lipinski
1
Molecular Polar Surface Area
20.23
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.1470.149
Admet Ext Ppb Applicability#Md
10.53459.81919
Fda Maximum Daily Dose (Fdamdd)
0.0470.880
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
10.265212.5584
Admet Ext Ppb Applicability#Mdpvalue
0.7201130.940409
Molecular Fractional Polar Surface Area
0.1080.11
Admet Ext Hepatotoxic Applicability#Md
10.50359.67843
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.0008520.078295
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.0266020.170419
Quantitative Estimate Of Drug Likeness（Qed）
0.6020.605