ITCMDBv1
IngredientID 20027

Geraniol

C10H18O

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

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Herb: 12Ingredient: 1Reference: 12Target: 12Links: 36
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
20027
Core Entity Id
25438
Source Entity Count
1
Preferred Name
Geraniol
Name En
Pubchem Id
637566
Smiles Canonical
CC(C)=CCC/C(C)=C/CO
Molecular Formula
C10H18O
Molecular Weight
154.2530
Inchikey
GLZPCOQZEFWAFX-JXMROGBWSA-N
Inchi
InChI=1S/C10H18O/c1-9(2)5-4-6-10(3)7-8-11/h5,7,11H,4,6,8H2,1-3H3/b10-7+
Isomeric Smiles
CC(=CCC/C(=C/CO)/C)C
Cas Id
106-24-1
Ob Score
23.9348
Mol Logp
2.6714
Num H Donors
1
Num H Acceptors
1
Num Rotatable Bonds
4
Drug Likeness
0.6170
Polar Surface Area
20.2300
Molecular Volume
151.9400
Alogp
2.9340

Names

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

Name
Geraniol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Geraniol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Geraniol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
geraniol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
胡荽
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Coriandrum sativum L.
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(2E)-3,7-dimethylocta-2,6-dien-1-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2E)-3,7-dimethylocta-2,6-dien-1-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
(E)-3,7-Dimethylocta-2,6-dien-1-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
(E)-3,7-Dimethylocta-2,6-dien-1-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(E)-Geraniol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(E)-Geraniol
Role
alias
Source
HERB_v2
Preferred
No
Name
(E)-Nerol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(E)-Nerol
Role
alias
Source
HERB_v2
Preferred
No
Name
106-24-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
106-24-1
Role
alias
Source
HERB_v2
Preferred
No
Name
Geranyl alcohol
Role
alias
Source
HERB_v2
Preferred
No
Name
Geranyl alcohol
Role
alias
Source
itcmdb_public
Preferred
No
Name
Lemonol
Role
alias
Source
HERB_v2
Preferred
No
Name
Lemonol
Role
alias
Source
itcmdb_public
Preferred
No
Name
trans-3,7-Dimethyl-2,6-octadien-1-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
trans-3,7-Dimethyl-2,6-octadien-1-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
trans-Geraniol
Role
alias
Source
HERB_v2
Preferred
No
Name
trans-Geraniol
Role
alias
Source
itcmdb_public
Preferred
No
Name
1.解表药(28-28)
Role
level1_name
Source
TCMBank
Preferred
No
Name
exterior-releasing medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
1.发散风寒药(16-16)
Role
level2_name
Source
TCMBank
Preferred
No
Name
wind-cold-dispersing
Role
level2_name_en
Source
TCMBank
Preferred
No
Name
3,7-Dimethyl-2,6-octadien-1-ol
Role
preferred
Source
ETCM_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
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
水松; 月桂子; 法国蔷薇; 大马士革蔷薇; 干姜; 九里香; 芸香草; 牻牛儿苗; 大蒜; 玫瑰花; 生姜; 柴胡(北柴胡); 半边苏
Role
TCM_name
Source
TCMBank
Preferred
No
Name
SHUI SONG; YUE GUI ZI; FA GUO QIANG WEI; DA MA SHI GE QIANG WEI; GAN JIANG; JIU LI XIANG; YUN XIANG CAO; MANG NIU ER MIAO; DA SUAN; MEI GUI HUA; SHENG JIANG; CHAI HU; BAN BIAN SU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Fragile Codium Frond; Grecian Laurel Fruit; French Rose; Damask Rose; Common Ginger Dried Rhizome; Common Ginger Dried Rhizome; Common Jasminorange; Remote Lemongrass; Common Heron’s Bill; Garlic; Rugose Rose Flower; Fresh Common Ginger; Chinese Thorowax; Common Elsholtzia
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
花椒;檀香;花椒;荠菜;枳壳
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Zanthoxylum bungeanum;Zanthoxylum schinifolium
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Pricklyash peel;TAN XIANG;Pricklyash peel;Capsella ;ZHI KE
Role
TCM_name_en
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

胡荽Coriandrum sativum L.(2E)-3,7-dimethylocta-2,6-dien-1-ol(E)-3,7-Dimethylocta-2,6-dien-1-ol(E)-Geraniol(E)-Nerol106-24-1Geranyl alcoholLemonoltrans-3,7-Dimethyl-2,6-octadien-1-oltrans-Geraniol1.解表药(28-28)exterior-releasing medicinal1.发散风寒药(16-16)wind-cold-dispersing3,7-Dimethyl-2,6-octadien-1-ol花椒Zanthoxylum bungeanumPricklyash peel17.温里药(11-13)interior-warming medicinal水松; 月桂子; 法国蔷薇; 大马士革蔷薇; 干姜; 九里香; 芸香草; 牻牛儿苗; 大蒜; 玫瑰花; 生姜; 柴胡(北柴胡); 半边苏SHUI SONG; YUE GUI ZI; FA GUO QIANG WEI; DA MA SHI GE QIANG WEI; GAN JIANG; JIU LI XIANG; YUN XIANG CAO; MANG NIU ER MIAO; DA SUAN; MEI GUI HUA; SHENG JIANG; CHAI HU; BAN BIAN SUFragile Codium Frond; Grecian Laurel Fruit; French Rose; Damask Rose; Common Ginger Dried Rhizome; Common Ginger Dried Rhizome; Common Jasminorange; Remote Lemongrass; Common Heron’s Bill; Garlic; Rugose Rose Flower; Fresh Common Ginger; Chinese Thorowax; Common Elsholtzia花椒;檀香;花椒;荠菜;枳壳Zanthoxylum bungeanum;Zanthoxylum schinifoliumPricklyash peel;TAN XIANG;Pricklyash peel;Capsella ;ZHI KE

Cross References

Trusted external identifiers retained for this final record.

Cas
106-24-1106-25-2
Hit
C0102
Herb
HBIN027528
Npass
NPC255042
Tcmid
154892464137069398524088841553416398311
Tcmsp
MOL000123MOL000700
Sym Map
SMIT00017SMIT01533SMIT03244SMIT18668
Tcm Id
23374114
Pub Chem
637566
Tcmbank
TCMBANKIN043328TCMBANKIN004404TCMBANKIN052499TCMBANKIN053731
Etcm Ingredient
3,7-Dimethyl-2,6-octadien-1-ol
Itcmdb Generated
ITX-INGREDIENT-C10831A9E69CITX-INGREDIENT-2158C957FB50ITX-INGREDIENT-80183766848FITX-INGREDIENT-3885F80582F5ITX-INGREDIENT-9CC32011050B

Attributes

Merged source attributes and domain-specific metadata.

Ic
2.84535
Jx
3.51203
Jy
3.55493
Bic
0.79369
Cic
0.61408
Phi
5.85549
Sic
0.82249
Log D
2.934
Sc 0
11
Sc 1
10
Sc 2
11
Type
Other ingredients
Alog P
2.934
Chi 0
8.69023
Chi 1
5.1639
Chi 2
4.21859
In Ch I
InChI=1S/C10H18O/c1-9(2)5-4-6-10(3)7-8-11/h5,7,11H,4,6,8H2,1-3H3/b10-7+
Mol Wt
154.253
Pmi X
14.6105
Cas Id
106-24-1106-25-2
Energy
-0.39
Sc 3 C
2
Sc 3 P
9
Smiles
C([H])([H])([H])\C(\C([H])([H])[H])=C([H])\C([H])([H])C([H])([H])\C(=C([H])\C([H])([H])O[H])\C([H])([H])[H]
Zagreb
42
37 Flag
37
Chi 3 C
0.69692
Chi 3 P
2.25987
Chi V 0
7.72323
Chi V 1
4.06362
Chi V 2
3.0532
C Count
10
Kappa 1
11
Kappa 2
6.69421
Kappa 3
7.90123
Mol Log P
2.671400000000001
N Count
0
O Count
1
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
51.182
Chi 3 Ch
0
Dipole X
0.97612
Dipole Y
0.87344
Dipole Z
0.00024
Iac Mean
1.12425
In Ch Ikey
GLZPCOQZEFWAFX-JXMROGBWSA-N
Is Chiral
0
Ob Score
23.9348108723.935
Suppress
0
Tcm Name
胡荽
Admet Bbb
0.423
Chi V 3 C
0.49279
Chi V 3 P
1.531
Es Sum D O
0
Es Sum T N
0
E Adj Equ
76.0167
E Adj Mag
98.1075
Hba Count
0
Hbd Count
1
Iac Total
32.6035
Jurs Rasa
0.84878
Jurs Rncg
0.44313
Jurs Rncs
23.8352
Jurs Rpcg
1
Jurs Rpcs
31.1569
Jurs Rpsa
0.15121
Jurs Sasa
355.695
Jurs Tasa
301.908
Jurs Tpsa
53.7874
Num Atoms
11
Num Bonds
10
Num Rings
0
Shadow Xy
52.1251
Shadow Xz
36.4499
Shadow Yz
15.7037
Shadow Nu
3.818
Tcm Name2
Zanthoxylum bungeanum
V Adj Equ
78.2645
V Adj Mag
86.4386
Mol2 Path
/TCM_database/1.解表药(28-28)/1.发散风寒药(16-16)/胡荽/structure/geraniol.mol2
Reference
2, 4, 11, 638, 658, 660, 1582
Chi V 3 Ch
0
Dipole Mag
1.30986
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
8.553
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
10.44
Kappa 2 Am
6.16958
Kappa 3 Am
7.33555
Num Hdonors
1
Num Chains
3
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
4.076
Es Sum Dss C
2.631
Es Sum S Ch3
6.255
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-293.381
Jurs Dpsa 3
36.0644
Jurs Fnsa 1
0.9124
Jurs Fnsa 2
-0.80743
Jurs Fnsa 3
-0.096
Jurs Fpsa 1
0.08759
Jurs Fpsa 2
0.00539
Jurs Fpsa 3
0.00539
Jurs Pnsa 1
324.538
Jurs Pnsa 2
-287.199
Jurs Pnsa 3
-34.146
Jurs Ppsa 1
31.1569
Jurs Ppsa 3
1.91842
Jurs Wnsa 1
115.437
Jurs Wnsa 2
-102.155
Jurs Wnsa 3
-12.1456
Jurs Wpsa 1
11.0824
Jurs Wpsa 3
0.68237
Num Pi Bonds
0
Tcm Name En
Coriandrum sativum L.
Level1 Name
1.解表药(28-28)
Level2 Name
1.发散风寒药(16-16)
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
2.316
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
2.934
Admet Ext Ppb
-1.15693
Drug Likeness
0.617
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
2
Es Count Dss C
2
Es Count S Ch3
3
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
18
Num Ring Bonds
0
Organic Count
11
Rad Of Gyration
2.11033
Shadow Xyfrac
0.66974
Shadow Xzfrac
0.82564
Shadow Yzfrac
0.77037
Strain Energy
0.52
Es Count Ss Ch2
3
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
154.136
Molecular Sasa
373.189
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
12.9829
Shadow Ylength
5.99469
Shadow Zlength
3.40043
Level1 Name En
exterior-releasing medicinal
Level2 Name En
wind-cold-dispersing
Admet Bbb Level
1
Isomeric Smiles
CC(=CCC/C(=C/CO)/C)C
Molecular Savol
320.344
Molecule Weight
154.28
Num Atom Classes
10
Num Bridge Bonds
0
Num H Acceptors
1
Num Repeat Units
0
Admet Ext Cyp2 D6
-1.82553
Admet Solubility
-2.314
Canonical Smiles
CC(=CCCC(=CCO)C)C
Herb Alias Names
106-24-1Geranyl alcoholLemonoltrans-Geraniol(E)-3,7-Dimethylocta-2,6-dien-1-ol(E)-Geraniol(2E)-3,7-dimethylocta-2,6-dien-1-ol(E)-Neroltrans-3,7-Dimethyl-2,6-octadien-1-ol
Minimized Energy
-0.91
Molecular Weight
154.140
Molecular Volume
151.94
Molecular Weight
154.249
Molecule Formula
C10H18O
Num Macro Chains
0
Molecular Formula
C10H18O
Molecular Formula
C10H18O
Molecular Formula
C10H18O
Num Rotatable Bonds
4
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
11
Num Explicit Bonds
10
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
0
Num Rotatable Bonds
4
Molecular Polar Sasa
52.1529
Num Bridge Head Atoms
0
Num Chain Assemblies
1
Num Meso Stereo Atoms
0
Molecular Solubility
-2.442
Admet Ext Hepatotoxic
-12.9733
Admet Unknown Alog P98
0
Molecular Surface Area
210.51
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
1
Molecular Polar Surface Area
20.23
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.139
Admet Ext Ppb Applicability#Md
10.1877
Fda Maximum Daily Dose (Fdamdd)
0.182
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
10.8137
Admet Ext Ppb Applicability#Mdpvalue
0.853468
Molecular Fractional Polar Surface Area
0.096
Admet Ext Hepatotoxic Applicability#Md
8.55719
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.031096
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.678438
Quantitative Estimate Of Drug Likeness（Qed）
0.617