ITCMDBv1
IngredientID 7874

6-octen-1-ol,3,7-dimethyl-r

C10H20O

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Herb: 12Ingredient: 1Target: 4Links: 16
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
7874
Core Entity Id
11926
Source Entity Count
1
Preferred Name
6-octen-1-ol,3,7-dimethyl-r
Name En
Pubchem Id
101977
Smiles Canonical
CC(CCC=C(C)C)CCO
Molecular Formula
C10H20O
Molecular Weight
156.2690
Inchikey
QMVPMAAFGQKVCJ-SNVBAGLBSA-N
Inchi
InChI=1S/C10H20O/c1-9(2)5-4-6-10(3)7-8-11/h5,10-11H,4,6-8H2,1-3H3/t10-/m1/s1
Isomeric Smiles
C[C@H](CCC=C(C)C)CCO
Cas Id
Ob Score
Mol Logp
2.7513
Num H Donors
1
Num H Acceptors
1
Num Rotatable Bonds
5
Drug Likeness
0.6070
Polar Surface Area
20.2300
Molecular Volume
161.5500
Alogp
3.0490

Names

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

Name
6-Octen-1-ol,3,7-dimethyl-,(R)-
Role
preferred
Source
TCMBank
Preferred
Yes
Name
6-octen-1-ol,3,7-dimethyl-,(r)-
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
6-octen-1-ol,3,7-dimethyl-,(r)-
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(3R)-3,7-dimethyloct-6-en-1-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(3R)-3,7-dimethyloct-6-en-1-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
(R)-(+)-Citronellol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(R)-(+)-beta-Citronellol
Role
alias
Source
HERB_v2
Preferred
No
Name
(R)-3,7-Dimethyloct-6-en-1-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(R)-3,7-Dimethyloct-6-en-1-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
(R)-Citronellol
Role
alias
Source
HERB_v2
Preferred
No
Name
(R)-beta-Citronellol
Role
alias
Source
itcmdb_public
Preferred
No
Name
1117-61-9
Role
alias
Source
HERB_v2
Preferred
No
Name
1117-61-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
6-Octen-1-ol, 3,7-dimethyl-, (3R)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
6-Octen-1-ol, 3,7-dimethyl-, (3R)-
Role
alias
Source
HERB_v2
Preferred
No
Name
D-Citronellol
Role
alias
Source
HERB_v2
Preferred
No
Name
D-Citronellol
Role
alias
Source
itcmdb_public
Preferred
No
Name
beta-Citronellol, (R)-
Role
alias
Source
HERB_v2
Preferred
No
Name
beta-Citronellol, (R)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Beta-Citronellol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
beta-citronellol
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
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
(R)-3,7-Dimethyl-6-octen-1-ol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
川芎
Role
TCM_name
Source
TCMBank
Preferred
No
Name
CHUAN XIONG
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
8.活血化瘀药(33-33)
Role
level1_name
Source
TCMBank
Preferred
No
Name
blood-activating and stasis-resolving medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
1.活血止痛药(7-7)
Role
level2_name
Source
TCMBank
Preferred
No
Name
blood-activating analgesic medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

6-Octen-1-ol,3,7-dimethyl-,(R)-(3R)-3,7-dimethyloct-6-en-1-ol(R)-(+)-Citronellol(R)-(+)-beta-Citronellol(R)-3,7-Dimethyloct-6-en-1-ol(R)-Citronellol(R)-beta-Citronellol1117-61-96-Octen-1-ol, 3,7-dimethyl-, (3R)-D-Citronellolbeta-Citronellol, (R)-Beta-Citronellol胡荽Coriandrum sativum L.1.解表药(28-28)exterior-releasing medicinal1.发散风寒药(16-16)wind-cold-dispersing(R)-3,7-Dimethyl-6-octen-1-ol川芎CHUAN XIONG8.活血化瘀药(33-33)blood-activating and stasis-resolving medicinal1.活血止痛药(7-7)blood-activating analgesic medicinal

Cross References

Trusted external identifiers retained for this final record.

Hit
C0638
Herb
HBIN012662HBIN012663
Npass
NPC165651
Tcmid
42964
Tcm Id
7525
Pub Chem
101977
Tcmbank
TCMBANKIN034949TCMBANKIN036170TCMBANKIN049244TCMBANKIN034012
Itcmdb Generated
ITX-INGREDIENT-465866044DE9ITX-INGREDIENT-673E2C0B5E15

Attributes

Merged source attributes and domain-specific metadata.

Ic
2.84535
Jx
3.27715
Jy
3.31591
Bic
0.82249
Cic
0.61408
Phi
6.23783
Sic
0.82249
Log D
3.049
Sc 0
11
Sc 1
10
Sc 2
11
Type
Other ingredients
Alog P
3.049
Chi 0
8.69023
Chi 1
5.1639
Chi 2
4.21859
In Ch I
InChI=1S/C10H20O/c1-9(2)5-4-6-10(3)7-8-11/h5,10-11H,4,6-8H2,1-3H3/t10-/m1/s1
Mol Wt
156.269
Pmi X
63.7041
Energy
4.02
Sc 3 C
2
Sc 3 P
9
Smiles
CC(CCC=C(C)C)CCO
Zagreb
42
37 Flag
37
Chi 3 C
0.69692
Chi 3 P
2.25987
Chi V 0
7.93034
Chi V 1
4.40699
Chi V 2
3.47627
C Count
10
Kappa 1
11
Kappa 2
6.69421
Kappa 3
7.90123
Mol Log P
2.751300000000001
N Count
0
O Count
1
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
50.485
Chi 3 Ch
0
Dipole X
-0.39547
Dipole Y
0.37421
Dipole Z
-0.17672
Iac Mean
1.09426
In Ch Ikey
QMVPMAAFGQKVCJ-SNVBAGLBSA-N
Is Chiral
0
Suppress
0
Tcm Name
胡荽
Admet Bbb
0.459
Chi V 3 C
0.57735
Chi V 3 P
1.83395
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
33.9222
Jurs Rasa
0.84644
Jurs Rncg
0.45866
Jurs Rncs
25.1616
Jurs Rpcg
1
Jurs Rpcs
23.428
Jurs Rpsa
0.15355
Jurs Sasa
357.25
Jurs Tasa
302.391
Jurs Tpsa
54.8588
Num Atoms
11
Num Bonds
10
Num Rings
0
Shadow Xy
51.2626
Shadow Xz
34.8042
Shadow Yz
25.3973
Shadow Nu
2.37306
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/beta-citronellol.mol2
Chi V 3 Ch
0
Dipole Mag
0.57241
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
8.629
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
10.7
Kappa 2 Am
6.41272
Kappa 3 Am
7.59826
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
2.257
Es Sum Dss C
1.39
Es Sum S Ch3
6.433
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-310.394
Jurs Dpsa 3
36.8472
Jurs Fnsa 1
0.93442
Jurs Fnsa 2
-0.80721
Jurs Fnsa 3
-0.1003
Jurs Fpsa 1
0.06557
Jurs Fpsa 2
0.00284
Jurs Fpsa 3
0.00284
Jurs Pnsa 1
333.822
Jurs Pnsa 2
-288.372
Jurs Pnsa 3
-35.8297
Jurs Ppsa 1
23.428
Jurs Ppsa 3
1.01752
Jurs Wnsa 1
119.258
Jurs Wnsa 2
-103.021
Jurs Wnsa 3
-12.8002
Jurs Wpsa 1
8.36965
Jurs Wpsa 3
0.3635
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
3.626
Es Sum Ss Nh2
0
Es Sum Sss Ch
0.662
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
3.049
Admet Ext Ppb
-0.52169
Drug Likeness
0.607
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
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
20
Num Ring Bonds
0
Organic Count
11
Rad Of Gyration
2.51251
Shadow Xyfrac
0.59349
Shadow Xzfrac
0.71578
Shadow Yzfrac
0.69777
Strain Energy
1.4
Es Count Ss Ch2
4
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
156.151
Molecular Sasa
377.493
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
10.7419
Shadow Ylength
8.04086
Shadow Zlength
4.52658
Level1 Name En
exterior-releasing medicinal
Level2 Name En
wind-cold-dispersing
Admet Bbb Level
1
Isomeric Smiles
C[C@H](CCC=C(C)C)CCO
Molecular Savol
321.645
Molecule Weight
156.3
Num Atom Classes
10
Num Bridge Bonds
0
Num H Acceptors
1
Num Repeat Units
0
Admet Ext Cyp2 D6
-0.151026
Admet Solubility
-2.316
Canonical Smiles
CC(CCC=C(C)C)CCO
Minimized Energy
2.62
Molecular Volume
161.55
Molecular Weight
0156.26 g/mol
Num Macro Chains
0
Molecular Formula
C10H20O
Molecular Formula
C10H20O
Num Rotatable Bonds
5
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
5
Molecular Polar Sasa
52.1529
Num Bridge Head Atoms
0
Num Chain Assemblies
1
Num Meso Stereo Atoms
0
Molecular Solubility
-2.629
Admet Ext Hepatotoxic
-9.05549
Admet Unknown Alog P98
0
Molecular Surface Area
212.28
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
0.138
Admet Ext Ppb Applicability#Md
9.14464
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
10.319
Admet Ext Ppb Applicability#Mdpvalue
0.993991
Molecular Fractional Polar Surface Area
0.095
Admet Ext Hepatotoxic Applicability#Md
8.68212
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.071913
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.618088