Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 9Ingredient: 1Target: 12Links: 21
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 11559
- Core Entity Id
- 16016
- Source Entity Count
- 1
- Preferred Name
- Ar-tumerone
- Name En
- Pubchem Id
- 11736067
- Smiles Canonical
- CC1=CC=C(C=C1)C(C)CC(=O)C=C(C)C
- Molecular Formula
- C15H20O
- Molecular Weight
- 216.3240
- Inchikey
- NAAJVHHFAXWBOK-CYBMUJFWSA-N
- Inchi
- InChI=1S/C15H20O/c1-11(2)9-15(16)10-13(4)14-7-5-12(3)6-8-14/h5-9,13H,10H2,1-4H3
- Isomeric Smiles
- CC1=CC=C(C=C1)C(C)CC(=O)C=C(C)C
- Cas Id
- 532-65-0
- Ob Score
- 29.4747
- Mol Logp
- 4.0239
- Num H Donors
- 0
- Num H Acceptors
- 1
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.6950
- Polar Surface Area
- 17.0700
- Molecular Volume
- 204.7700
- Alogp
- 4.3350
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
(6R)-2-Methyl-6-(4-Methylphenyl)Hept-2-En-4-One
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Ar-Turmerone
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
(+)-Ar-Turumerone
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
(+)-ar-Turumerone
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(+)-ar-Turumerone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(6R)-2-Methyl-6-(4-Methylphenyl)Hept-2-En-4-One
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
(6R)-2-methyl-6-(4-methylphenyl)hept-2-en-4-one
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(6R)-2-methyl-6-(4-methylphenyl)hept-2-en-4-one
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(6r)-2-methyl-6-(4-methylphenyl)hept-2-en-4-one
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(6r)-2-methyl-6-(4-methylphenyl)hept-2-en-4-one
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
1,3,5,10-bisabolatetraen-9-one; (r)-form
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
1,3,5,10-bisabolatetraen-9-one; (r)-form
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
1,3,5,10-bisabolatetraen-9-one; (r)-form
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Ar-Tumerone
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Ar-Turmerone
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Ar-tumerone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Ar-tumerone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Ar-turmerone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Ar-turmerone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
ar-tumerone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
ar-turmerone
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
ar-turmerone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
姜黄
Role
TCM_name
Source
TCMBank
Preferred
No
Name
JIANG HUANG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Common Turmeric
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
JIANG HUANG
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(+)-(S)-ar-turmerone
Role
alias
Source
itcmdb_public
Preferred
No
Name
(+)-ar-Turmerone
Role
alias
Source
itcmdb_public
Preferred
No
Name
(+/-)-ar-Turmerone
Role
alias
Source
HERB_v2
Preferred
No
Name
(6S)-2-methyl-6-(4-methylphenyl)hept-2-en-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(6S)-2-methyl-6-(4-methylphenyl)hept-2-en-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(6S)-2-methyl-6-(4-methylphenyl)hept-2-en-4-one
Role
alias
Source
TCMBank
Preferred
No
Name
(R)-ar-Turmerone
Role
alias
Source
itcmdb_public
Preferred
No
Name
(R)-ar-Turmerone
Role
alias
Source
HERB_v2
Preferred
No
Name
(S)-ar-Turmerone
Role
alias
Source
HERB_v2
Preferred
No
Name
1141-54-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
1141-54-4
Role
alias
Source
HERB_v2
Preferred
No
Name
1944T899NO
Role
alias
Source
HERB_v2
Preferred
No
Name
1944T899NO
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Hepten-4-one, 2-methyl-6-(4-methylphenyl)-, (6S)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Hepten-4-one, 2-methyl-6-(4-methylphenyl)-, (6S)-
Role
alias
Source
HERB_v2
Preferred
No
Name
2-Hepten-4-one, 2-methyl-6-(4-methylphenyl)-, (S)-
Role
alias
Source
TCMBank
Preferred
No
Name
2-Hepten-4-one, 2-methyl-6-(4-methylphenyl)-, (S)-
Role
alias
Source
HERB_v2
Preferred
No
Name
2-Hepten-4-one, 2-methyl-6-(4-methylphenyl)-, (S)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-methyl-6-(4-methylphenyl)hept-2-en-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-methyl-6-(4-methylphenyl)hept-2-en-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
38142-58-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
38142-58-4
Role
alias
Source
HERB_v2
Preferred
No
Name
532-65-0
Role
alias
Source
TCMBank
Preferred
No
Name
532-65-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
532-65-0
Role
alias
Source
HERB_v2
Preferred
No
Name
Aromatic turmerone
Role
alias
Source
itcmdb_public
Preferred
No
Name
Aromatic turmerone
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:70159
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:70159
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL1668333
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL1668333
Role
alias
Source
HERB_v2
Preferred
No
Name
CTK0C7757
Role
alias
Source
itcmdb_public
Preferred
No
Name
CTK0C7757
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID20471359
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID20471359
Role
alias
Source
HERB_v2
Preferred
No
Name
Dl-ar-Turmerone
Role
alias
Source
itcmdb_public
Preferred
No
Name
Dl-ar-Turmerone
Role
alias
Source
HERB_v2
Preferred
No
Name
Turmerone, ar-(+/-)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Turmerone, ar-(+/-)-
Role
alias
Source
HERB_v2
Preferred
No
Name
ar-Turmerone
Role
alias
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.
(6R)-2-Methyl-6-(4-Methylphenyl)Hept-2-En-4-OneAr-Turmerone(+)-Ar-Turumerone1,3,5,10-bisabolatetraen-9-one; (r)-form姜黄JIANG HUANGCommon Turmeric(+)-(S)-ar-turmerone(+)-ar-Turmerone(+/-)-ar-Turmerone(6S)-2-methyl-6-(4-methylphenyl)hept-2-en-4-one(R)-ar-Turmerone(S)-ar-Turmerone1141-54-41944T899NO2-Hepten-4-one, 2-methyl-6-(4-methylphenyl)-, (6S)-2-Hepten-4-one, 2-methyl-6-(4-methylphenyl)-, (S)-2-methyl-6-(4-methylphenyl)hept-2-en-4-one38142-58-4532-65-0Aromatic turmeroneCHEBI:70159CHEMBL1668333CTK0C7757DTXSID20471359Dl-ar-TurmeroneTurmerone, ar-(+/-)-8.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.
Cas
532-65-0
Hit
C0924
Herb
HBIN001036HBIN006019HBIN012767HBIN016997HBIN016998HBIN016999
Npass
NPC17408NPC285716
Tcmid
221083585736748
Tcmsp
MOL000944MOL000950MOL004333
Sym Map
SMIT03435SMIT03439SMIT06270SMIT18114
Tcm Id
101271012810129101301013116366163671636866019567
Pub Chem
11736067160512558221
Tcmbank
TCMBANKIN006810TCMBANKIN015478TCMBANKIN027871TCMBANKIN045673TCMBANKIN046056TCMBANKIN059906
Etcm Ingredient
(+)-ar-Turumerone(6R)-2-methyl-6-(4-methylphenyl)hept-2-en-4-onear-turmerone
Itcmdb Generated
ITX-INGREDIENT-0CD61E656247ITX-INGREDIENT-306563BD94FAITX-INGREDIENT-32D03DE4192AITX-INGREDIENT-3ADEE868CFC6ITX-INGREDIENT-412FDEA938AFITX-INGREDIENT-91D206232F1C
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.20281
Jx
2.63275
Jy
2.66009
Bic
0.72918
Cic
0.79718
Phi
4.47805
Sic
0.8007
Log D
4.335
Sc 0
16
Sc 1
16
Sc 2
21
Type
Other ingredients
Alog P
4.335
Chi 0
12.1294
Chi 1
7.48607
Chi 2
6.96765
In Ch I
InChI=1S/C15H20O/c1-11(2)9-15(16)10-13(4)14-7-5-12(3)6-8-14/h5-9,13H,10H2,1-4H3InChI=1S/C15H20O/c1-11(2)9-15(16)10-13(4)14-7-5-12(3)6-8-14/h5-9,13H,10H2,1-4H3/t13-/m0/s1InChI=1S/C15H20O/c1-11(2)9-15(16)10-13(4)14-7-5-12(3)6-8-14/h5-9,13H,10H2,1-4H3/t13-/m1/s1
Mol Wt
216.324
Pmi X
38.8811
Cas Id
532-65-0
Energy
15.94
Sc 3 C
5
Sc 3 P
22
Smiles
CC1=CC=C(C=C1)C(C)CC(=O)C=C(C)Cc1(C([H])([H])[H])c([H])c([H])c([C@]([H])(C([H])([H])C(=O)\C([H])=C(/C([H])([H])[H])\C([H])([H])[H])C([H])([H])[H])c([H])c1[H]
Zagreb
74
37 Flag
37
Chi 3 C
1.38796
Chi 3 P
4.51317
Chi V 0
10.5795
Chi V 1
5.73066
Chi V 2
4.70385
C Count
15
Kappa 1
14.0625
Kappa 2
6.66666
Kappa 3
5.26446
Mol Log P
4.023920000000003
N Count
0
O Count
1
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
69.785
Chi 3 Ch
0
Dipole X
-2.1518
Dipole Y
-1.01803
Dipole Z
0.01577
Iac Mean
1.14098
In Ch Ikey
NAAJVHHFAXWBOK-CYBMUJFWSA-NNAAJVHHFAXWBOK-UHFFFAOYSA-NNAAJVHHFAXWBOK-ZDUSSCGKSA-N
Is Chiral
0
Ob Score
29.47474129.4747411729.474741;60.85692429.47540.84240.84228240.8422820360.85692460.8569243860.857
Suppress
0
Tcm Name
姜黄
Admet Bbb
0.912
Chi V 3 C
0.83902
Chi V 3 P
2.60341
Es Sum D O
11.627
Es Sum T N
0
E Adj Equ
164.849
E Adj Mag
226.477
Hba Count
1
Hbd Count
0
Iac Total
41.0754
Jurs Rasa
0.9451
Jurs Rncg
0.32184
Jurs Rncs
7.51768
Jurs Rpcg
0.90261
Jurs Rpcs
5.01412
Jurs Rpsa
0.05489
Jurs Sasa
425.499
Jurs Tasa
402.141
Jurs Tpsa
23.3579
Num Atoms
16
Num Bonds
16
Num Rings
1
Shadow Xy
68.5708
Shadow Xz
47.4209
Shadow Yz
21.9022
Shadow Nu
3.2068
Tcm Name2
JIANG HUANG
V Adj Equ
139.152
V Adj Mag
160
Mol2 Path
/TCM_database/2007_3d_all/22124.mol2/TCM_database/8.活血化瘀药(33-33)/1.活血止痛药(7-7)/姜黄/structure/ar-turmerone.mol2
Reference
660, 4150, 4415
Chi V 3 Ch
0
Dipole Mag
2.38052
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
12.6984
Kappa 2 Am
5.64237
Kappa 3 Am
4.35901
Num Hdonors
0
Num Chains
5
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
1
Num Rings7
0
Num Rings8
0
Es Count D O
1
Es Count T N
0
Es Sum Aa Ch
8.402
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
2.493
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
1.726
Es Sum Dss C
1.286
Es Sum S Ch3
8.076
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-378.16
Jurs Dpsa 3
25.9212
Jurs Fnsa 1
0.94437
Jurs Fnsa 2
-0.86504
Jurs Fnsa 3
-0.05818
Jurs Fpsa 1
0.05562
Jurs Fpsa 2
0.00959
Jurs Fpsa 3
0.00274
Jurs Pnsa 1
401.829
Jurs Pnsa 2
-368.07
Jurs Pnsa 3
-24.7518
Jurs Ppsa 1
23.6696
Jurs Ppsa 3
1.16949
Jurs Wnsa 1
170.978
Jurs Wnsa 2
-156.614
Jurs Wnsa 3
-10.5319
Jurs Wpsa 1
10.0714
Jurs Wpsa 3
0.49761
Num Pi Bonds
0
Tcm Name En
Common TurmericJIANG HUANG
Level1 Name
8.活血化瘀药(33-33)
Level2 Name
1.活血止痛药(7-7)
Admet Psa 2 D
17.3
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
0.591
Es Sum Ss Nh2
0
Es Sum Sss Ch
0.294
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
1
Num H Donors
0
Admet Alog P98
4.335
Admet Ext Ppb
3.99571
Drug Likeness
0.695
Es Count Aa Ch
4
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
2
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
1
Es Count Dss C
2
Es Count S Ch3
4
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
6
Organic Count
16
Rad Of Gyration
2.8901
Shadow Xyfrac
0.66216
Shadow Xzfrac
0.69876
Shadow Yzfrac
0.67824
Strain Energy
14.93
Es Count Ss Ch2
1
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
216.151
Molecular Sasa
437.006
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
14.7522
Shadow Ylength
7.0197
Shadow Zlength
4.60028
Level1 Name En
blood-activating and stasis-resolving medicinal
Level2 Name En
blood-activating analgesic medicinal
Admet Bbb Level
0
Isomeric Smiles
CC1=CC=C(C=C1)C(C)CC(=O)C=C(C)CCC1=CC=C(C=C1)[C@@H](C)CC(=O)C=C(C)CCC1=CC=C(C=C1)[C@H](C)CC(=O)C=C(C)C
Molecular Savol
379.057
Molecule Weight
214.38216.35
Num Atom Classes
13
Num Bridge Bonds
0
Num H Acceptors
1
Num Repeat Units
0
Admet Ext Cyp2 D6
-1.11414
Admet Solubility
-4.732
Canonical Smiles
CC1=CC=C(C=C1)C(C)CC(=O)C=C(C)C
Minimized Energy
1.01
Molecular Weight
216.150
Molecular Volume
204.77
Molecular Weight
216.319216.32216.32 g/mol
Num Macro Chains
0
Molecular Formula
C15H20O
Molecular Formula
C15H20O
Molecular Formula
C15H20O
Num Rotatable Bonds
4
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
16
Num Explicit Bonds
16
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
4
Molecular Polar Sasa
43.4905
Num Bridge Head Atoms
0
Num Chain Assemblies
2
Num Meso Stereo Atoms
0
Molecular Solubility
-4.54
Admet Ext Hepatotoxic
-4.47666
Admet Unknown Alog P98
0
Molecular Surface Area
265.82
Num Explicit Hydrogens
0
Num H Donors Lipinski
0
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
2
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
1
Molecular Polar Surface Area
17.07
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.099
Admet Ext Ppb Applicability#Md
9.34173
Fda Maximum Daily Dose (Fdamdd)
0.7300.8870.913
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
12.0803
Admet Ext Ppb Applicability#Mdpvalue
0.987108
Molecular Fractional Polar Surface Area
0.064
Admet Ext Hepatotoxic Applicability#Md
11.0314
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.002477
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.005605
Quantitative Estimate Of Drug Likeness（Qed）
0.695