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Herb: 12Ingredient: 1Target: 14Links: 27
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 27860
- Core Entity Id
- 34151
- Source Entity Count
- 1
- Preferred Name
- Nootkatone
- Name En
- Pubchem Id
- 1268142
- Smiles Canonical
- CC1CC(=O)C=C2C1(CC(CC2)C(=C)C)C
- Molecular Formula
- C15H22O
- Molecular Weight
- 218.3400
- Inchikey
- WTOYNNBCKUYIKC-JMSVASOKSA-N
- Inchi
- InChI=1S/C15H22O/c1-10(2)12-5-6-13-8-14(16)7-11(3)15(13,4)9-12/h8,11-12H,1,5-7,9H2,2-4H3/t11-,12-,15+/m0/s1
- Isomeric Smiles
- C[C@@H]1CC(=O)C=C2[C@]1(C[C@@H](CC2)C(=C)C)C
- Cas Id
- 4674-50-4
- Ob Score
- 28.1640
- Mol Logp
- 3.9042
- Num H Donors
- 0
- Num H Acceptors
- 1
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.6100
- Polar Surface Area
- 0.0000
- Molecular Volume
- 211.6300
- Alogp
- 4.8090
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
()-Nootkatone
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Zinc05225089
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
(+)-nootkatone
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Nootkatone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Nootkatone
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Nootkatone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Nootkatone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
ZINC05225089
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
ZINC05225089
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Zinc05225089
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Zinc05225089
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Zinc05225089
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
柴胡(北柴胡)
Role
TCM_name
Source
TCMBank
Preferred
No
Name
CHAI HU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Chinese Thorowax
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(+)-Nootkatone
Role
alias
Source
itcmdb_public
Preferred
No
Name
(-)-Nootkatone
Role
alias
Source
HERB_v2
Preferred
No
Name
(4R,4aS,6R)-4,4a,5,6,7,8-hexahydro-4,4a-dimethyl-6-(1-methylethenyl)naphthalen-2(3H)-one
Role
alias
Source
TCMBank
Preferred
No
Name
(4R,4aS,6R)-4,4a-dimethyl-6-(prop-1-en-2-yl)-4,4a,5,6,7,8-hexahydronaphthalen-2(3H)-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(4R,4aS,6R)-4,4a-dimethyl-6-(prop-1-en-2-yl)-4,4a,5,6,7,8-hexahydronaphthalen-2(3H)-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(4R,4aS,6R)-4,4a-dimethyl-6-prop-1-en-2-yl-3,4,5,6,7,8-hexahydronaphthalen-2-one
Role
alias
Source
TCMBank
Preferred
No
Name
(4R,4aS,6R)-6-isopropenyl-4,4a-dimethyl-3,4,5,6,7,8-hexahydronaphthalen-2-one
Role
alias
Source
TCMBank
Preferred
No
Name
(4S,4aR,6S)-4,4a-Dimethyl-6-(prop-1-en-2-yl)-4,4a,5,6,7,8-hexahydronaphthalen-2(3H)-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(4S,4aR,6S)-4,4a-Dimethyl-6-(prop-1-en-2-yl)-4,4a,5,6,7,8-hexahydronaphthalen-2(3H)-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(4S,4aR,6S)-4,4a-dimethyl-6-prop-1-en-2-yl-3,4,5,6,7,8-hexahydronaphthalen-2-one
Role
alias
Source
TCMBank
Preferred
No
Name
(4S,4aR,6S)-6-isopropenyl-4,4a-dimethyl-3,4,5,6,7,8-hexahydronaphthalen-2-one
Role
alias
Source
TCMBank
Preferred
No
Name
2(3H)-Naphthalenone, 4,4a,5,6,7,8-hexahydro-4,4a-dimethyl-6-(1-methylethenyl)-, (4S,4aR,6S)-
Role
alias
Source
HERB_v2
Preferred
No
Name
2(3H)-Naphthalenone, 4,4a,5,6,7,8-hexahydro-4,4a-dimethyl-6-(1-methylethenyl)-, (4S,4aR,6S)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
28834-25-5
Role
alias
Source
HERB_v2
Preferred
No
Name
28834-25-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
38427-78-0
Role
alias
Source
HERB_v2
Preferred
No
Name
38427-78-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
3K3OKV2A5A
Role
alias
Source
HERB_v2
Preferred
No
Name
3K3OKV2A5A
Role
alias
Source
itcmdb_public
Preferred
No
Name
4674-50-4
Role
alias
Source
HERB_v2
Preferred
No
Name
4674-50-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
5,6-dimethyl-8-isopropenylbicyclo[4.4.0]dec-1-en-3-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
5,6-dimethyl-8-isopropenylbicyclo[4.4.0]dec-1-en-3-one
Role
alias
Source
HERB_v2
Preferred
No
Name
74437_FLUKA
Role
alias
Source
TCMBank
Preferred
No
Name
93785_FLUKA
Role
alias
Source
TCMBank
Preferred
No
Name
BB_NC-1524
Role
alias
Source
TCMBank
Preferred
No
Name
Nootkanone
Role
alias
Source
itcmdb_public
Preferred
No
Name
Nootkanone
Role
alias
Source
HERB_v2
Preferred
No
Name
Nootkatone (+/-)-form [MI]
Role
alias
Source
HERB_v2
Preferred
No
Name
Nootkatone (+/-)-form [MI]
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-3K3OKV2A5A
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-3K3OKV2A5A
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-ZMS1VJK5HY
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-ZMS1VJK5HY
Role
alias
Source
HERB_v2
Preferred
No
Name
ZINC01081321
Role
alias
Source
TCMBank
Preferred
No
Name
ZMS1VJK5HY
Role
alias
Source
itcmdb_public
Preferred
No
Name
ZMS1VJK5HY
Role
alias
Source
HERB_v2
Preferred
No
Name
starbld0001020
Role
alias
Source
HERB_v2
Preferred
No
Name
starbld0001020
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
()-NootkatoneZinc05225089(+)-nootkatone柴胡(北柴胡)CHAI HUChinese Thorowax(-)-Nootkatone(4R,4aS,6R)-4,4a,5,6,7,8-hexahydro-4,4a-dimethyl-6-(1-methylethenyl)naphthalen-2(3H)-one(4R,4aS,6R)-4,4a-dimethyl-6-(prop-1-en-2-yl)-4,4a,5,6,7,8-hexahydronaphthalen-2(3H)-one(4R,4aS,6R)-4,4a-dimethyl-6-prop-1-en-2-yl-3,4,5,6,7,8-hexahydronaphthalen-2-one(4R,4aS,6R)-6-isopropenyl-4,4a-dimethyl-3,4,5,6,7,8-hexahydronaphthalen-2-one(4S,4aR,6S)-4,4a-Dimethyl-6-(prop-1-en-2-yl)-4,4a,5,6,7,8-hexahydronaphthalen-2(3H)-one(4S,4aR,6S)-4,4a-dimethyl-6-prop-1-en-2-yl-3,4,5,6,7,8-hexahydronaphthalen-2-one(4S,4aR,6S)-6-isopropenyl-4,4a-dimethyl-3,4,5,6,7,8-hexahydronaphthalen-2-one2(3H)-Naphthalenone, 4,4a,5,6,7,8-hexahydro-4,4a-dimethyl-6-(1-methylethenyl)-, (4S,4aR,6S)-28834-25-538427-78-03K3OKV2A5A4674-50-45,6-dimethyl-8-isopropenylbicyclo[4.4.0]dec-1-en-3-one74437_FLUKA93785_FLUKABB_NC-1524NootkanoneNootkatone (+/-)-form [MI]UNII-3K3OKV2A5AUNII-ZMS1VJK5HYZINC01081321ZMS1VJK5HYstarbld0001020
Cross References
Trusted external identifiers retained for this final record.
Cas
4674-50-4
Hit
C0252
Herb
HBIN037277HBIN037278HBIN048983
Npass
NPC127582NPC283824NPC4817
Tcmid
15696
Tcmsp
MOL002349MOL004067
Sym Map
SMIT04606SMIT06047SMIT16894
Tcm Id
108861088716891185632042923431
Pub Chem
12681427567181
Tcmbank
TCMBANKIN001001TCMBANKIN004033TCMBANKIN040544
Etcm Ingredient
(+)-nootkatoneNootkatoneZINC05225089
Itcmdb Generated
ITX-INGREDIENT-02CFA65E116FITX-INGREDIENT-22F5A57B5701ITX-INGREDIENT-C2D0642B83F8
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.625
Jx
2.2991
Jy
2.2991
Bic
0.83874
Cic
0.375
Phi
2.8567
Sic
0.90625
Log D
4.809
Sc 0
16
Sc 1
17
Sc 2
26
Type
Other ingredients
Alog P
4.809
Chi 0
11.9223
Chi 1
7.43137
Chi 2
7.46593
In Ch I
InChI=1S/C15H22O/c1-10(2)12-5-6-13-8-14(16)7-11(3)15(13,4)9-12/h8,11-12H,1,5-7,9H2,2-4H3/t11-,12-,15+/m0/s1InChI=1S/C15H22O/c1-10(2)12-5-6-13-8-14(16)7-11(3)15(13,4)9-12/h8,11-12H,1,5-7,9H2,2-4H3/t11-,12-,15+/m1/s1
Mol Wt
218.3399999999999
Pmi X
62.1159
Energy
2.55
Sc 3 C
9
Sc 3 P
34
Zagreb
86
37 Flag
37
Chi 3 C
1.8299
Chi 3 P
6.03195
Chi V 0
10.9747
Chi V 1
6.47456
Chi V 2
6.13653
C Count
16
Kappa 1
12.4567
Kappa 2
4.34911
Kappa 3
2.20415
Mol Log P
3.904200000000003
N Count
0
O Count
0
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
71.778
Chi 3 Ch
0
Dipole X
0
Dipole Y
0
Dipole Z
0
Iac Mean
0.97095
In Ch Ikey
WTOYNNBCKUYIKC-JMSVASOKSA-NWTOYNNBCKUYIKC-SLEUVZQESA-N
Is Chiral
0
Ob Score
28.16428.16436728.1643673433.04380133.0438011533.044
Suppress
0
Tcm Name
柴胡(北柴胡)
Admet Bbb
1.332
Chi V 3 C
1.42628
Chi V 3 P
4.89745
Es Sum D O
0
Es Sum T N
0
E Adj Equ
196.499
E Adj Mag
296.423
Hba Count
0
Hbd Count
0
Iac Total
38.838
Jurs Rasa
1
Jurs Rncg
0.12379
Jurs Rncs
6.6679
Jurs Rpcg
0
Jurs Rpcs
0
Jurs Rpsa
0
Jurs Sasa
400.45
Jurs Tasa
400.45
Jurs Tpsa
0
Num Atoms
16
Num Bonds
17
Num Rings
2
Shadow Xy
63.8742
Shadow Xz
43.7652
Shadow Yz
30.0817
Shadow Nu
2.17754
Tcm Name2
CHAI HU
V Adj Equ
144.666
V Adj Mag
172.974
Mol2 Path
/TCM_database/2007_3d_all/15705.mol2
Reference
2, 660, 1207, 1521, 2698,2700, 2702, 4655, 4980, 5501
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
11.698
Kappa 2 Am
3.90726
Kappa 3 Am
1.93524
Num Hdonors
0
Num Chains
5
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
8.297
Es Sum Dds N
0
Es Sum Ds Ch
2.369
Es Sum Dss C
4.346
Es Sum S Ch3
7.026
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-400.45
Jurs Dpsa 3
24.558
Jurs Fnsa 1
1
Jurs Fnsa 2
-0.80626
Jurs Fnsa 3
-0.06133
Jurs Fpsa 1
0
Jurs Fpsa 2
0
Jurs Fpsa 3
0
Jurs Pnsa 1
400.45
Jurs Pnsa 2
-322.866
Jurs Pnsa 3
-24.558
Jurs Ppsa 1
0
Jurs Ppsa 3
0
Jurs Wnsa 1
160.361
Jurs Wnsa 2
-129.292
Jurs Wnsa 3
-9.83426
Jurs Wpsa 1
0
Jurs Wpsa 3
0
Num Pi Bonds
0
Tcm Name En
Chinese Thorowax
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
4.999
Es Sum Ss Nh2
0
Es Sum Sss Ch
1.47
Es Sum Sss Nh
0
Es Sum Ssss C
0.405
Es Sum Ssss N
0
Nplus O Count
0
Num H Donors
0
Admet Alog P98
4.809
Admet Ext Ppb
2.60349
Drug Likeness
0.61
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
2
Es Count Dds N
0
Es Count Ds Ch
1
Es Count Dss C
3
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
24
Num Ring Bonds
11
Organic Count
16
Rad Of Gyration
1.87125
Shadow Xyfrac
0.62365
Shadow Xzfrac
0.62569
Shadow Yzfrac
0.63957
Strain Energy
0.96
Es Count Ss Ch2
4
Es Count Ss Nh2
0
Es Count Sss Ch
2
Es Count Sss Nh
0
Es Count Ssss C
1
Es Count Ssss N
0
Molecular Mass
216.188
Molecular Sasa
421.786
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
12.3415
Shadow Ylength
8.29876
Shadow Zlength
5.66759
Admet Bbb Level
0
Isomeric Smiles
C[C@@H]1CC(=O)C=C2[C@]1(C[C@@H](CC2)C(=C)C)CC[C@H]1CC(=O)C=C2[C@@]1(C[C@H](CC2)C(=C)C)C
Molecular Savol
360.445
Molecule Weight
218.37
Num Atom Classes
16
Num Bridge Bonds
0
Num H Acceptors
0
Num Repeat Units
0
Admet Ext Cyp2 D6
-0.85546
Admet Solubility
-5.747
Canonical Smiles
CC1CC(=O)C=C2C1(CC(CC2)C(=C)C)C
Herb Alias Names
(+)-Nootkatone4674-50-4Nootkanone(+/-)-NootkatoneNootkatone, (+/-)-Nootkatone (+/-)-form [MI]UNII-3K3OKV2A5A(4R,4aS,6R)-4,4a-dimethyl-6-(prop-1-en-2-yl)-4,4a,5,6,7,8-hexahydronaphthalen-2(3H)-one3K3OKV2A5A
Minimized Energy
1.59
Molecular Weight
216.190218.170
Molecular Volume
211.63
Molecular Weight
216.362218.33
Num Macro Chains
0
Molecular Formula
C15H22OC16H24
Molecular Formula
C15H22O
Molecular Formula
C15H22O
Num Rotatable Bonds
1
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
16
Num Explicit Bonds
17
Num Negative Atoms
0
Num Positive Atoms
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
4
Num Meso Stereo Atoms
0
Molecular Solubility
-4.462
Admet Ext Hepatotoxic
-4.7064
Admet Unknown Alog P98
0
Molecular Surface Area
263.4
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
9.60765
Fda Maximum Daily Dose (Fdamdd)
0.1510.9240.944
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
12.5597
Admet Ext Ppb Applicability#Mdpvalue
0.968095
Molecular Fractional Polar Surface Area
0
Admet Ext Hepatotoxic Applicability#Md
8.47367
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000849
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.71667
Quantitative Estimate Of Drug Likeness（Qed）
0.5470.610