Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 12Ingredient: 1Target: 10Links: 22
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 17099
- Core Entity Id
- 22176
- Source Entity Count
- 1
- Preferred Name
- Dihydrocarveol
- Name En
- Pubchem Id
- 12072
- Smiles Canonical
- CC1CCC(CC1O)C(=C)C
- Molecular Formula
- C10H18O
- Molecular Weight
- 154.2530
- Inchikey
- KRCZYMFUWVJCLI-IVZWLZJFSA-N
- Inchi
- InChI=1S/C10H18O/c1-7(2)9-5-4-8(3)10(11)6-9/h8-11H,1,4-6H2,2-3H3
- Isomeric Smiles
- CC1CCC(CC1O)C(=C)C
- Cas Id
- 619-01-2
- Ob Score
- 52.3950
- Mol Logp
- 2.3596
- Num H Donors
- 1
- Num H Acceptors
- 1
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.5750
- Polar Surface Area
- 20.2300
- Molecular Volume
- 149.5400
- Alogp
- 2.5830
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
()-Dihydrocarveol
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
(-)-dihydrocarveol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(1S,2R,4R)-Neoiso-Dihydrocarveol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
(1S,2R,4R)-Neoiso-dihydrocarveol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(1s,2r,4r)-neoiso-dihydrocarveol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(1s,2r,4r)-neoiso-dihydrocarveol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Dihydrocarveol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Dihydrocarveol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Dihydrocarveol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Neodihydrocarveol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Neodihydrocarveol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
dihydrocarveol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
neodihydrocarveol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
neodihydrocarveol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
干地黄
Role
TCM_name
Source
TCMBank
Preferred
No
Name
鱼腥草
Role
TCM_name
Source
TCMBank
Preferred
No
Name
GAN DI HUANG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Adhesive Rehmannia Dried Root
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Houttuynia cordata
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(+)-neoisodihydrocarveol
Role
alias
Source
HERB_v2
Preferred
No
Name
(1R,2S,5R)-5-isopropenyl-2-methylcyclohexanol
Role
alias
Source
HERB_v2
Preferred
No
Name
(1R,2S,5R)-5-isopropenyl-2-methylcyclohexanol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1S,2S,4S)-Dihydrocarveol
Role
alias
Source
TCMBank
Preferred
No
Name
(1S,2S,5S)-2-methyl-5-prop-1-en-2-yl-cyclohexan-1-ol
Role
alias
Source
TCMBank
Preferred
No
Name
(1S,2S,5S)-5-Isopropenyl-2-methylcyclohexanol
Role
alias
Source
TCMBank
Preferred
No
Name
(1S,2S,5S)-5-isopropenyl-2-methyl-1-cyclohexanol
Role
alias
Source
TCMBank
Preferred
No
Name
(1S,2S,5S)-5-isopropenyl-2-methyl-cyclohexan-1-ol
Role
alias
Source
TCMBank
Preferred
No
Name
(1S-(1alpha,2beta,5alpha))-2-Methyl-5-(1-methylvinyl)cyclohexan-1-ol
Role
alias
Source
TCMBank
Preferred
No
Name
1,6-Dihydrocarveol
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,6-Dihydrocarveol
Role
alias
Source
HERB_v2
Preferred
No
Name
2-Methyl-5-(1-methylethenyl)cyclohexanol
Role
alias
Source
HERB_v2
Preferred
No
Name
2-Methyl-5-(1-methylethenyl)cyclohexanol
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-methyl-5-(prop-1-en-2-yl)cyclohexanol
Role
alias
Source
HERB_v2
Preferred
No
Name
2-methyl-5-(prop-1-en-2-yl)cyclohexanol
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-methyl-5-prop-1-en-2-ylcyclohexan-1-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
2-methyl-5-prop-1-en-2-ylcyclohexan-1-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
22567-21-1
Role
alias
Source
TCMBank
Preferred
No
Name
37277_FLUKA
Role
alias
Source
TCMBank
Preferred
No
Name
51773-45-6
Role
alias
Source
HERB_v2
Preferred
No
Name
51773-45-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
6-Methyl-3-isopropenylcyclohexanol
Role
alias
Source
HERB_v2
Preferred
No
Name
6-Methyl-3-isopropenylcyclohexanol
Role
alias
Source
itcmdb_public
Preferred
No
Name
619-01-2
Role
alias
Source
HERB_v2
Preferred
No
Name
619-01-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
8-p-Menthen-2-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
8-p-Menthen-2-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
A3V1C5WF34
Role
alias
Source
itcmdb_public
Preferred
No
Name
A3V1C5WF34
Role
alias
Source
HERB_v2
Preferred
No
Name
C11413
Role
alias
Source
TCMBank
Preferred
No
Name
Cyclohexanol, 2-methyl-5-(1-methylethenyl)-
Role
alias
Source
HERB_v2
Preferred
No
Name
Cyclohexanol, 2-methyl-5-(1-methylethenyl)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Dihydrocarveol
Role
alias
Source
HERB_v2
Preferred
No
Name
Dihydrocarveol
Role
alias
Source
itcmdb_public
Preferred
No
Name
Dihydroneoisocarveol, (+/-)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Dihydroneoisocarveol, (+/-)-
Role
alias
Source
HERB_v2
Preferred
No
Name
EINECS 245-085-7
Role
alias
Source
TCMBank
Preferred
No
Name
LMPR01020086
Role
alias
Source
TCMBank
Preferred
No
Name
Neo-dihydrocarveol
Role
alias
Source
itcmdb_public
Preferred
No
Name
Neo-dihydrocarveol
Role
alias
Source
HERB_v2
Preferred
No
Name
Neoisocarveol, dihydro-
Role
alias
Source
HERB_v2
Preferred
No
Name
Neoisocarveol, dihydro-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Neoisodihydrocarveol, (+)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
2.清热药(64-64)
Role
level1_name
Source
TCMBank
Preferred
No
Name
heat-clearing medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
3.清热解毒药(30-30)
Role
level2_name
Source
TCMBank
Preferred
No
Name
heat-clearing and detoxicating medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Name
(1R,2R,4R)-Dihydrocarveol
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
(1r,2r,4r)-dihydrocarveol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(1R,2R,4R)-p-menth-8-en-2-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
(1R,2R,5R)-2-methyl-5-(prop-1-en-2-yl)cyclohexanol
Role
alias
Source
HERB_v2
Preferred
No
Name
(1R,2R,5R)-2-methyl-5-prop-1-en-2-ylcyclohexan-1-ol
Role
alias
Source
TCMBank
Preferred
No
Name
(1R,2R,5R)-5-Isopropenyl-2-methylcyclohexanol
Role
alias
Source
HERB_v2
Preferred
No
Name
(1R,2R,5R)-5-isopropenyl-2-methyl-1-cyclohexanol
Role
alias
Source
TCMBank
Preferred
No
Name
(1R,2R,5R)-5-isopropenyl-2-methyl-cyclohexan-1-ol
Role
alias
Source
TCMBank
Preferred
No
Name
(−)-Dihydrocarveol
Role
alias
Source
TCMBank
Preferred
No
Name
20549-47-7
Role
alias
Source
HERB_v2
Preferred
No
Name
2683FD21WA
Role
alias
Source
HERB_v2
Preferred
No
Name
37278_FLUKA
Role
alias
Source
TCMBank
Preferred
No
Name
38049-26-2
Role
alias
Source
HERB_v2
Preferred
No
Name
C11396
Role
alias
Source
TCMBank
Preferred
No
Name
Dihydrocarveol, (-)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
LMPR01020079
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
()-Dihydrocarveol(-)-dihydrocarveol(1S,2R,4R)-Neoiso-DihydrocarveolNeodihydrocarveol干地黄鱼腥草GAN DI HUANGAdhesive Rehmannia Dried RootHouttuynia cordata(+)-neoisodihydrocarveol(1R,2S,5R)-5-isopropenyl-2-methylcyclohexanol(1S,2S,4S)-Dihydrocarveol(1S,2S,5S)-2-methyl-5-prop-1-en-2-yl-cyclohexan-1-ol(1S,2S,5S)-5-Isopropenyl-2-methylcyclohexanol(1S,2S,5S)-5-isopropenyl-2-methyl-1-cyclohexanol(1S,2S,5S)-5-isopropenyl-2-methyl-cyclohexan-1-ol(1S-(1alpha,2beta,5alpha))-2-Methyl-5-(1-methylvinyl)cyclohexan-1-ol1,6-Dihydrocarveol2-Methyl-5-(1-methylethenyl)cyclohexanol2-methyl-5-(prop-1-en-2-yl)cyclohexanol2-methyl-5-prop-1-en-2-ylcyclohexan-1-ol22567-21-137277_FLUKA51773-45-66-Methyl-3-isopropenylcyclohexanol619-01-28-p-Menthen-2-olA3V1C5WF34C11413Cyclohexanol, 2-methyl-5-(1-methylethenyl)-Dihydroneoisocarveol, (+/-)-EINECS 245-085-7LMPR01020086Neo-dihydrocarveolNeoisocarveol, dihydro-Neoisodihydrocarveol, (+)-2.清热药(64-64)heat-clearing medicinal3.清热解毒药(30-30)heat-clearing and detoxicating medicinal(1R,2R,4R)-Dihydrocarveol(1R,2R,4R)-p-menth-8-en-2-ol(1R,2R,5R)-2-methyl-5-(prop-1-en-2-yl)cyclohexanol(1R,2R,5R)-2-methyl-5-prop-1-en-2-ylcyclohexan-1-ol(1R,2R,5R)-5-Isopropenyl-2-methylcyclohexanol(1R,2R,5R)-5-isopropenyl-2-methyl-1-cyclohexanol(1R,2R,5R)-5-isopropenyl-2-methyl-cyclohexan-1-ol(−)-Dihydrocarveol20549-47-72683FD21WA37278_FLUKA38049-26-2C11396Dihydrocarveol, (-)-LMPR01020079
Cross References
Trusted external identifiers retained for this final record.
Cas
22567-21-1619-01-220549-47-7
Herb
HBIN003207HBIN023833HBIN023834HBIN036621HBIN003048
Npass
NPC145590NPC148478NPC200210NPC203901
Tcmid
330525554
Tcmsp
MOL000039MOL008329MOL002854
Sym Map
SMIT01380SMIT02725SMIT09636SMIT05025
Tcm Id
161504904
Pub Chem
1207244316689755443163
Tcmbank
TCMBANKIN011080TCMBANKIN017499TCMBANKIN028632TCMBANKIN055716TCMBANKIN060462TCMBANKIN000288
Etcm Ingredient
(-)-dihydrocarveolneodihydrocarveol
Itcmdb Generated
ITX-INGREDIENT-52B91BA6546FITX-INGREDIENT-807D7A8D751CITX-INGREDIENT-C59732633DA0ITX-INGREDIENT-D7009B7A7DFB
Attributes
Merged source attributes and domain-specific metadata.
Ic
2.91397
Jx
2.43314
Jy
2.46659
Bic
0.81283
Cic
0.54545
Phi
2.71607
Sic
0.84232
Log D
2.583
Sc 0
11
Sc 1
11
Sc 2
15
Type
Other ingredients
Alog P
2.583
Chi 0
8.43072
Chi 1
5.10906
Chi 2
4.77171
In Ch I
InChI=1S/C10H18O/c1-7(2)9-5-4-8(3)10(11)6-9/h8-11H,1,4-6H2,2-3H3InChI=1S/C10H18O/c1-7(2)9-5-4-8(3)10(11)6-9/h8-11H,1,4-6H2,2-3H3/t8-,9+,10+/m0/s1
Mol Wt
154.253
Pmi X
31.810732.2792
Cas Id
619-01-2
Energy
0.540.66
Sc 3 C
4
Sc 3 P
17
Smiles
CC1CCC(CC1O)C(=C)C[C@@]1([H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(C(=C([H])[H])C([H])([H])[H])C([H])([H])[C@]1([H])O[H][C@@]1([H])(O[H])C([H])([H])[C@@]([H])(C(C([H])([H])[H])=C([H])[H])C([H])([H])C([H])([H])[C@]1([H])C([H])([H])[H]
Zagreb
52
37 Flag
37
Chi 3 C
0.9714
Chi 3 P
3.58154
Chi V 0
7.50769
Chi V 1
4.4441
Chi V 2
3.900953.90096
C Count
10
Kappa 1
9.0909
Kappa 2
3.59999
Kappa 3
2.21453
Mol Log P
2.3596
N Count
0
O Count
1
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
47.222
Chi 3 Ch
0
Dipole X
0.276760.37823
Dipole Y
0.174880.28146
Dipole Z
-0.222950.22309
Iac Mean
1.12425
In Ch Ikey
KRCZYMFUWVJCLI-IVZWLZJFSA-NKRCZYMFUWVJCLI-UHFFFAOYSA-N
Is Chiral
0
Ob Score
52.39552.3950187452.39501953.3953.3900097353.39001
Suppress
0
Tcm Name
干地黄鱼腥草
Admet Bbb
0.315
Chi V 3 C
0.68957
Chi V 3 P
2.85025
Es Sum D O
0
Es Sum T N
0
E Adj Equ
97.7664
E Adj Mag
147.207
Hba Count
0
Hbd Count
1
Iac Total
32.6035
Jurs Rasa
0.865440.86644
Jurs Rncg
0.47647
Jurs Rncs
20.5232
Jurs Rpcg
1
Jurs Rpcs
11.5932
Jurs Rpsa
0.133550.13455
Jurs Sasa
320.103322.519
Jurs Tasa
277.031279.446
Jurs Tpsa
43.0727
Num Atoms
11
Num Bonds
11
Num Rings
1
Shadow Xy
47.691947.9986
Shadow Xz
31.02731.1961
Shadow Yz
20.223120.6786
Shadow Nu
2.387912.44209
Tcm Name2
GAN DI HUANG
V Adj Equ
82.7686
V Adj Mag
98.1075
Mol2 Path
/TCM_database/2.清热药(64-64)/3.清热解毒药(30-30)/鱼腥草/structure/neodihydrocarveol.mol2/TCM_database/2003_3d_all/2310.mol2
Reference
2
Chi V 3 Ch
0
Dipole Mag
0.453350.47267
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
9.555
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
8.79345
Kappa 2 Am
3.39762
Kappa 3 Am
2.06214
Num Hdonors
1
Num Chains
4
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
3.927
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
1.232
Es Sum S Ch3
4.187
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-296.917-299.332
Jurs Dpsa 3
32.451432.5466
Jurs Fnsa 1
0.963780.96405
Jurs Fnsa 2
-0.7943-0.79452
Jurs Fnsa 3
-0.09886-0.09931
Jurs Fpsa 1
0.035940.03621
Jurs Fpsa 2
0.002050.00207
Jurs Fpsa 3
0.002050.00207
Jurs Pnsa 1
308.51310.925
Jurs Pnsa 2
-254.256-256.246
Jurs Pnsa 3
-31.7878-31.8831
Jurs Ppsa 1
11.5932
Jurs Ppsa 3
0.66358
Jurs Wnsa 1
100.27998.7551
Jurs Wnsa 2
-81.3881-82.6442
Jurs Wnsa 3
-10.1754-10.2829
Jurs Wpsa 1
3.711043.73904
Jurs Wpsa 3
0.212410.21401
Num Pi Bonds
0
Tcm Name En
Adhesive Rehmannia Dried RootHouttuynia cordata
Level1 Name
2.清热药(64-64)
Level2 Name
3.清热解毒药(30-30)
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
3.294
Es Sum Ss Nh2
0
Es Sum Sss Ch
0.969
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
2.583
Admet Ext Ppb
-1.10736
Drug Likeness
0.575
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
0
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
18
Num Ring Bonds
6
Organic Count
11
Rad Of Gyration
1.501181.50286
Shadow Xyfrac
0.706450.70882
Shadow Xzfrac
0.752560.75428
Shadow Yzfrac
0.726890.73389
Strain Energy
0.530.6
Es Count Ss Ch2
3
Es Count Ss Nh2
0
Es Count Sss Ch
3
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
154.136
Molecular Sasa
343.033
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
10.06149.91087
Shadow Ylength
6.752786.78882
Shadow Zlength
4.119994.15042
Level1 Name En
heat-clearing medicinal
Level2 Name En
heat-clearing and detoxicating medicinal
Admet Bbb Level
1
Isomeric Smiles
CC1CCC(CC1O)C(=C)CC[C@H]1CC[C@H](C[C@H]1O)C(=C)C
Molecular Savol
292.957
Molecule Weight
154.28
Num Atom Classes
11
Num Bridge Bonds
0
Num H Acceptors
1
Num Repeat Units
0
Admet Ext Cyp2 D6
-5.11781
Admet Solubility
-2.492
Canonical Smiles
CC1CCC(CC1O)C(=C)C
Herb Alias Names
(+)-neoisodihydrocarveolNeoisodihydrocarveol51773-45-6Neo-dihydrocarveolNeoisocarveol, dihydro-(1R,2S,5R)-5-isopropenyl-2-methylcyclohexanolNeoisodihydrocarveol, (+)-A3V1C5WF34Dihydroneoisocarveol, (+/-)-
Minimized Energy
0.010.06
Molecular Weight
154.140
Molecular Volume
149.54151.94
Molecular Weight
154.249154.25154.25 g/mol154.25g/mol
Molecule Formula
C10H18O
Num Macro Chains
0
Molecular Formula
C10H18O
Molecular Formula
C10H18O
Molecular Formula
C10H18O
Num Rotatable Bonds
1
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
1
Molecular Polar Sasa
52.1529
Num Bridge Head Atoms
0
Num Chain Assemblies
3
Num Meso Stereo Atoms
0
Molecular Solubility
-2.014
Admet Ext Hepatotoxic
-9.74001
Admet Unknown Alog P98
0
Molecular Surface Area
186.77
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
0.152
Admet Ext Ppb Applicability#Md
9.45905
Fda Maximum Daily Dose (Fdamdd)
0.1080.478
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
12.0528
Admet Ext Ppb Applicability#Mdpvalue
0.980441
Molecular Fractional Polar Surface Area
0.108
Admet Ext Hepatotoxic Applicability#Md
8.77412
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.00263
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.571964
Quantitative Estimate Of Drug Likeness（Qed）
0.575