Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 12Ingredient: 1Target: 12Links: 24
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 35690
- Core Entity Id
- 42858
- Source Entity Count
- 1
- Preferred Name
- Valencene
- Name En
- Pubchem Id
- 12309744
- Smiles Canonical
- C(CCCCCC=O)CCCCCC=O
- Molecular Formula
- C13H24O2
- Molecular Weight
- 204.3570
- Inchikey
- LUUDAJQADHSYHX-UHFFFAOYSA-N
- Inchi
- InChI=1S/C13H24O2/c14-12-10-8-6-4-2-1-3-5-7-9-11-13-15/h12-13H,1-11H2
- Isomeric Smiles
- C(CCCCCC=O)CCCCCC=O
- Cas Id
- 10219-75-7
- Ob Score
- 25.7626
- Mol Logp
- 3.6753
- Num H Donors
- 0
- Num H Acceptors
- 0
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.3650
- Polar Surface Area
- 0.0000
- Molecular Volume
- 204.4200
- Alogp
- 4.7530
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
()-Valencene
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Tridecanedial
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Eremophilene
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Eremophilene
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Eremophilene
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Eremophilene
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Eremophilene
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Tridecanedial
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Tridecanedial
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Tridecanedial
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Tridecanedial
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Tridecanedial
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Valencene
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Valencene
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Valencene
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
valencene
Role
preferred
Source
TCMBank
Preferred
Yes
Name
广藿香;上佐尖叶光萼苔
Role
TCM_name
Source
TCMBank
Preferred
No
Name
香橼
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Citrus medica L
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
GUANG HUO XIANG;SHANG ZUO JIAN YE GUANG E TAI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Cablin Potchouli
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
XIANG YUAN
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(+)-Valencene
Role
alias
Source
HERB_v2
Preferred
No
Name
(+)-Valencene
Role
alias
Source
itcmdb_public
Preferred
No
Name
(-)-eremophilene
Role
alias
Source
HERB_v2
Preferred
No
Name
(-)-eremophilene
Role
alias
Source
itcmdb_public
Preferred
No
Name
(3R,4aR,5R)-3-isopropenyl-4a,5-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalene
Role
alias
Source
TCMBank
Preferred
No
Name
(3R,4aR,5R)-4a,5-dimethyl-3-prop-1-en-2-yl-2,3,4,5,6,7-hexahydro-1H-naphthalene
Role
alias
Source
TCMBank
Preferred
No
Name
(3R,4aR,5S)-4a,5-dimethyl-3-prop-1-en-2-yl-2,3,4,5,6,7-hexahydro-1H-naphthalene
Role
alias
Source
HERB_v2
Preferred
No
Name
(3R,4aR,5S)-4a,5-dimethyl-3-prop-1-en-2-yl-2,3,4,5,6,7-hexahydro-1H-naphthalene
Role
alias
Source
itcmdb_public
Preferred
No
Name
(3R,4aS,5R)-4a,5-Dimethyl-3-isopropenyl-1,2,3,4,4a,5,6,7-octahydronaphthalene
Role
alias
Source
TCMBank
Preferred
No
Name
(3R,4aS,5R)-4a,5-dimethyl-3-(prop-1-en-2-yl)-1,2,3,4,4a,5,6,7-octahydronaphthalene
Role
alias
Source
HERB_v2
Preferred
No
Name
(3R,4aS,5R)-4a,5-dimethyl-3-(prop-1-en-2-yl)-1,2,3,4,4a,5,6,7-octahydronaphthalene
Role
alias
Source
itcmdb_public
Preferred
No
Name
10219-75-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
10219-75-7
Role
alias
Source
HERB_v2
Preferred
No
Name
4630-07-3
Role
alias
Source
HERB_v2
Preferred
No
Name
4630-07-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
63521-76-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
63521-76-6
Role
alias
Source
HERB_v2
Preferred
No
Name
75056_FLUKA
Role
alias
Source
TCMBank
Preferred
No
Name
96H21P91IG
Role
alias
Source
HERB_v2
Preferred
No
Name
96H21P91IG
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:61700
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:61700
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID30144729
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID30144729
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID50873105
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID50873105
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID8047052
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID8047052
Role
alias
Source
itcmdb_public
Preferred
No
Name
Eremophila-1(10),11-diene
Role
alias
Source
itcmdb_public
Preferred
No
Name
Eremophila-1(10),11-diene
Role
alias
Source
HERB_v2
Preferred
No
Name
FEMA No. 3443
Role
alias
Source
HERB_v2
Preferred
No
Name
FEMA No. 3443
Role
alias
Source
itcmdb_public
Preferred
No
Name
LUUDAJQADHSYHX-UHFFFAOYSA-N
Role
alias
Source
HERB_v2
Preferred
No
Name
LUUDAJQADHSYHX-UHFFFAOYSA-N
Role
alias
Source
itcmdb_public
Preferred
No
Name
Naphthalene, 1,2,3,5,6,7,8,8a-octahydro-1,8a-dimethyl-7-(1-methylethenyl)-, (1S,7R,8aR)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Naphthalene, 1,2,3,5,6,7,8,8a-octahydro-1,8a-dimethyl-7-(1-methylethenyl)-, (1S,7R,8aR)-
Role
alias
Source
HERB_v2
Preferred
No
Name
Naphthalene, 1,2,3,5,6,7,8,8a-octahydro-1,8a-dimethyl-7-(1-methylethenyl)-, (1S-(1alpha,7alpha,8aalpha))-
Role
alias
Source
HERB_v2
Preferred
No
Name
Naphthalene, 1,2,3,5,6,7,8,8a-octahydro-1,8a-dimethyl-7-(1-methylethenyl)-, (1S-(1alpha,7alpha,8aalpha))-
Role
alias
Source
itcmdb_public
Preferred
No
Name
OPI7MD81JT
Role
alias
Source
itcmdb_public
Preferred
No
Name
OPI7MD81JT
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL2155121
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL2155121
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-OPI7MD81JT
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-OPI7MD81JT
Role
alias
Source
HERB_v2
Preferred
No
Name
Valencen
Role
alias
Source
HERB_v2
Preferred
No
Name
Valencen
Role
alias
Source
itcmdb_public
Preferred
No
Name
Valencene (Technical Grade)
Role
alias
Source
itcmdb_public
Preferred
No
Name
Valencene (Technical Grade)
Role
alias
Source
HERB_v2
Preferred
No
Name
W344303_ALDRICH
Role
alias
Source
TCMBank
Preferred
No
Name
brassylaldehyde
Role
alias
Source
TCMBank
Preferred
No
Name
eremophilene
Role
alias
Source
TCMBank
Preferred
No
Name
5.理气药(22-22)
Role
level1_name
Source
TCMBank
Preferred
No
Name
qi-regulating medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
()-ValenceneTridecanedialEremophilene广藿香;上佐尖叶光萼苔香橼Citrus medica LGUANG HUO XIANG;SHANG ZUO JIAN YE GUANG E TAICablin PotchouliXIANG YUAN(+)-Valencene(-)-eremophilene(3R,4aR,5R)-3-isopropenyl-4a,5-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalene(3R,4aR,5R)-4a,5-dimethyl-3-prop-1-en-2-yl-2,3,4,5,6,7-hexahydro-1H-naphthalene(3R,4aR,5S)-4a,5-dimethyl-3-prop-1-en-2-yl-2,3,4,5,6,7-hexahydro-1H-naphthalene(3R,4aS,5R)-4a,5-Dimethyl-3-isopropenyl-1,2,3,4,4a,5,6,7-octahydronaphthalene(3R,4aS,5R)-4a,5-dimethyl-3-(prop-1-en-2-yl)-1,2,3,4,4a,5,6,7-octahydronaphthalene10219-75-74630-07-363521-76-675056_FLUKA96H21P91IGCHEBI:61700DTXSID30144729DTXSID50873105DTXSID8047052Eremophila-1(10),11-dieneFEMA No. 3443LUUDAJQADHSYHX-UHFFFAOYSA-NNaphthalene, 1,2,3,5,6,7,8,8a-octahydro-1,8a-dimethyl-7-(1-methylethenyl)-, (1S,7R,8aR)-Naphthalene, 1,2,3,5,6,7,8,8a-octahydro-1,8a-dimethyl-7-(1-methylethenyl)-, (1S-(1alpha,7alpha,8aalpha))-OPI7MD81JTSCHEMBL2155121UNII-OPI7MD81JTValencenValencene (Technical Grade)W344303_ALDRICHbrassylaldehyde5.理气药(22-22)qi-regulating medicinal
Cross References
Trusted external identifiers retained for this final record.
Cas
10219-75-7
Herb
HBIN025487HBIN047008HBIN047690HBIN047691
Npass
NPC41348NPC490991NPC86683
Tcmid
222957228
Tcmsp
MOL003557MOL005977MOL010832MOL011899
Sym Map
SMIT05611SMIT07660SMIT11814SMIT15292SMIT27380
Tcm Id
2414571
Pub Chem
123097442882275441629855795
Tcmbank
TCMBANKIN003060TCMBANKIN011183TCMBANKIN014399TCMBANKIN033288TCMBANKIN054091
Etcm Ingredient
EremophileneTridecanedial
Itcmdb Generated
ITX-INGREDIENT-4CB3A7ABA931ITX-INGREDIENT-C828A03AD6CDITX-INGREDIENT-F29D89646888ITX-INGREDIENT-F78E8CAB5B67ITX-INGREDIENT-FAACFA2E20C2
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.253.45656
Jx
2.236572.32299
Jy
2.236572.32299
Bic
0.765070.82892
Cic
0.450320.75
Phi
2.787642.80276
Sic
0.81250.88473
Log D
4.7534.959
Sc 0
1516
Sc 1
1617
Sc 2
2427
Type
Other ingredients
Alog P
4.7534.959
Chi 0
11.05211.9747
Chi 1
7.037527.3668
Chi 2
6.820267.67607
In Ch I
InChI=1S/C13H24O2/c14-12-10-8-6-4-2-1-3-5-7-9-11-13-15/h12-13H,1-11H2InChI=1S/C15H24/c1-11(2)13-8-9-14-7-5-6-12(3)15(14,4)10-13/h7,12-13H,1,5-6,8-10H2,2-4H3/t12-,13+,15+/m0/s1InChI=1S/C15H24/c1-11(2)13-8-9-14-7-5-6-12(3)15(14,4)10-13/h7,12-13H,1,5-6,8-10H2,2-4H3/t12-,13-,15+/m1/s1
Mol Wt
204.3569999999999212.3329999999999
Pmi X
65.741769.8269
Cas Id
10219-75-7
Energy
18.614.17
Sc 3 C
118
Sc 3 P
3236
Smiles
C(CCCCCC=O)CCCCCC=OC([H])([H])([H])[C@@]12C(C([H])([H])C([H])([H])[C@@]([H])(C(C([H])([H])[H])=C([H])[H])C1([H])[H])=C([H])C([H])([H])C([H])([H])[C@@]2([H])C([H])([H])[H]C1([H])([H])C([H])([H])C([H])=C(C([H])([H])C([H])([H])[C@@]([H])(C(C([H])([H])[H])=C([H])[H])C2([H])[H])[C@]2(C([H])([H])[H])C1(C([H])([H])[H])C([H])([H])[H]CC1CCC=C2C1(CC(CC2)C(=C)C)C
Zagreb
8088
37 Flag
37
Chi 3 C
1.541222.22874
Chi 3 P
5.778876.31643
Chi V 0
10.474711.3973
Chi V 1
6.387026.7163
Chi V 2
5.91136.7701
C Count
15
Kappa 1
11.484412.4567
Kappa 2
4.032924.10763
Kappa 3
1.966041.96875
Mol Log P
3.6753000000000034.725200000000005
N Count
0
O Count
0
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2v2
Alog P Mr
67.45271.927
Chi 3 Ch
0
Dipole X
-1e-050
Dipole Y
-0.00001-1e-05
Dipole Z
-0.00001-1e-05
Iac Mean
0.958710.96123
In Ch Ikey
LUUDAJQADHSYHX-UHFFFAOYSA-NQEBNYNLSCGVZOH-GZBFAFLISA-NQEBNYNLSCGVZOH-NFAWXSAZSA-N
Is Chiral
0
Ob Score
25.76261825.7626183625.76337.306971937.30697237.30737.629634537.62963537.63
Suppress
01
Tcm Name
广藿香;上佐尖叶光萼苔香橼
Admet Bbb
1.3151.379
Chi V 3 C
1.281941.97457
Chi V 3 P
4.941145.47623
Es Sum D O
0
Es Sum T N
0
E Adj Equ
178.23200.808
E Adj Mag
268.078310.764
Hba Count
0
Hbd Count
0
Iac Total
37.488240.2659
Jurs Rasa
1
Jurs Rncg
0.126820.13387
Jurs Rncs
6.466637.07596
Jurs Rpcg
0
Jurs Rpcs
0
Jurs Rpsa
0
Jurs Sasa
374.124395.378
Jurs Tasa
374.124395.378
Jurs Tpsa
0
Num Atoms
1516
Num Bonds
1617
Num Rings
2
Shadow Xy
57.20959.2746
Shadow Xz
41.194244.3762
Shadow Yz
31.681934.246
Shadow Nu
1.550251.79364
Tcm Name2
Citrus medica LGUANG HUO XIANG;SHANG ZUO JIAN YE GUANG E TAI
V Adj Equ
132.757144.666
V Adj Mag
160172.974
Mol2 Path
/TCM_database/2003_3d_all/8784.mol2/TCM_database/5.理气药(22-22)/香橼/Citrus medica L/Structures/valencene.mol2
Reference
2, 660, 3932
Chi V 3 Ch
0
Dipole Mag
0
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
0
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
10.980111.9507
Kappa 2 Am
3.752423.80822
Kappa 3 Am
1.792681.80147
Num Hdonors
0
Num Chains
45
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
2
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
4.1534.175
Es Sum Dds N
0
Es Sum Ds Ch
2.5222.527
Es Sum Dss C
3.1273.145
Es Sum S Ch3
7.1269.618
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-374.124-395.378
Jurs Dpsa 3
20.595322.5176
Jurs Fnsa 1
1
Jurs Fnsa 2
-0.74561-0.78702
Jurs Fnsa 3
-0.05505-0.05696
Jurs Fpsa 1
0
Jurs Fpsa 2
0
Jurs Fpsa 3
0
Jurs Pnsa 1
374.124395.378
Jurs Pnsa 2
-278.949-311.169
Jurs Pnsa 3
-20.5953-22.5176
Jurs Ppsa 1
0
Jurs Ppsa 3
0
Jurs Wnsa 1
139.969156.324
Jurs Wnsa 2
-104.362-123.03
Jurs Wnsa 3
-7.70522-8.90298
Jurs Wpsa 1
0
Jurs Wpsa 3
0
Num Pi Bonds
0
Tcm Name En
Cablin PotchouliXIANG YUAN
Level1 Name
5.理气药(22-22)
Admet Psa 2 D
0
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
0
Es Count Ss O
0
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
6.586.684
Es Sum Ss Nh2
0
Es Sum Sss Ch
0.7491.631
Es Sum Sss Nh
0
Es Sum Ssss C
0.4860.887
Es Sum Ssss N
0
Nplus O Count
0
Num H Donors
0
Admet Alog P98
4.7534.959
Admet Ext Ppb
1.262972.04851
Drug Likeness
0.3650.542
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
1
Es Count Dss C
2
Es Count S Ch3
34
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
02
Num Fragments
1
Num Hydrogens
2426
Num Ring Bonds
11
Organic Count
1516
Rad Of Gyration
1.67331.95967
Shadow Xyfrac
0.636360.65497
Shadow Xzfrac
0.57070.62873
Shadow Yzfrac
0.586640.6321
Strain Energy
1.115.64
Es Count Ss Ch2
5
Es Count Ss Nh2
0
Es Count Sss Ch
12
Es Count Sss Nh
0
Es Count Ssss C
12
Es Count Ssss N
0
Molecular Mass
204.188218.203
Molecular Sasa
411.971424.812
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
10.840510.9792
Shadow Ylength
8.242748.29292
Shadow Zlength
6.043867.08216
Level1 Name En
qi-regulating medicinal
Admet Bbb Level
0
Isomeric Smiles
C(CCCCCC=O)CCCCCC=OC[C@@H]1CCC=C2[C@]1(C[C@@H](CC2)C(=C)C)CC[C@H]1CCC=C2[C@@]1(C[C@@H](CC2)C(=C)C)C
Molecular Savol
350.705360.658
Molecule Weight
204.39212.37
Num Atom Classes
15
Num Bridge Bonds
0
Num H Acceptors
0
Num Repeat Units
0
Admet Ext Cyp2 D6
-0.4616940.141156
Admet Solubility
-5.596-5.93
Canonical Smiles
C(CCCCCC=O)CCCCCC=OCC1CCC=C2C1(CC(CC2)C(=C)C)C
Herb Alias Names
10219-75-7Eremophila-1(10),11-dieneUNII-OPI7MD81JTOPI7MD81JTNaphthalene, 1,2,3,5,6,7,8,8a-octahydro-1,8a-dimethyl-7-(1-methylethenyl)-, (1S,7R,8aR)-(3R,4aR,5S)-4a,5-dimethyl-3-prop-1-en-2-yl-2,3,4,5,6,7-hexahydro-1H-naphthaleneNaphthalene, 1,2,3,5,6,7,8,8a-octahydro-1,8a-dimethyl-7-(1-methylethenyl)-, (1S-(1alpha,7alpha,8aalpha))-(-)-eremophileneDTXSID30144729
Minimized Energy
12.973.06
Molecular Weight
204.190212.180
Molecular Volume
204.42217.11
Molecular Weight
204.35204.351212.33 g/mol218.378
Molecule Formula
C15H24
Num Macro Chains
0
Molecular Formula
C13H24O2C15H24
Molecular Formula
C13H24O2C15H24C16H26
Molecular Formula
C13H24O2C15H24
Num Rotatable Bonds
112
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
1516
Num Explicit Bonds
1617
Num Negative Atoms
0
Num Positive Atoms
0
Link Ingredient Id
11814.0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
1
Molecular Polar Sasa
0
Num Bridge Head Atoms
0
Num Chain Assemblies
3
Num Meso Stereo Atoms
0
Molecular Solubility
-4.511-5.227
Admet Ext Hepatotoxic
-6.58037-6.89243
Admet Unknown Alog P98
0
Molecular Surface Area
248.38277.27
Num Explicit Hydrogens
0
Num H Donors Lipinski
0
Num Pseudo Stereo Atoms
0
Admet Absorption Level
1
Admet Solubility Level
2
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
0
Molecular Polar Surface Area
0
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0
Admet Ext Ppb Applicability#Md
8.268898.88452
Fda Maximum Daily Dose (Fdamdd)
0.0350.915
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
10.629110.9259
Admet Ext Ppb Applicability#Mdpvalue
0.9980660.999929
Molecular Fractional Polar Surface Area
0
Admet Ext Hepatotoxic Applicability#Md
8.885719.13982
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.0253780.043004
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.3878160.515113
Quantitative Estimate Of Drug Likeness（Qed）
0.3650.542