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Herb: 4Ingredient: 1Target: 4Links: 12
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 9579
- Core Entity Id
- 13815
- Source Entity Count
- 1
- Preferred Name
- Acorenone
- Name En
- Pubchem Id
- 12480741
- Smiles Canonical
- CC1CCC(C12CC=C(C(=O)C2)C)C(C)C
- Molecular Formula
- C15H24O
- Molecular Weight
- 220.3560
- Inchikey
- HBTHUBMUAHAWBC-YDHLFZDLSA-N
- Inchi
- InChI=1S/C15H24O/c1-10(2)13-6-5-12(4)15(13)8-7-11(3)14(16)9-15/h7,10,12-13H,5-6,8-9H2,1-4H3/t12-,13-,15-/m0/s1
- Isomeric Smiles
- C[C@H]1CC[C@H]([C@]12CC=C(C(=O)C2)C)C(C)C
- Cas Id
- Ob Score
- 15.8088
- Mol Logp
- 3.9841
- Num H Donors
- 0
- Num H Acceptors
- 1
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.6530
- Polar Surface Area
- 17.0700
- Molecular Volume
- 222.6000
- Alogp
- 3.9870
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
(1S,4S,5S)-1-Isopropyl-4,8-Dimethyl-7-Spiro[4.5]Dec-8-Enone
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
(1S,4S,5S)-1-Isopropyl-4,8-Dimethyl-7-Spiro[4.5]Dec-8-Enone
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
(1S,4S,5S)-1-isopropyl-4,8-dimethyl-7-spiro[4.5]dec-8-enone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(1S,4S,5S)-1-isopropyl-4,8-dimethyl-7-spiro[4.5]dec-8-enone
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(1s,4s,5s)-1-isopropyl-4,8-dimethyl-7-spiro[4.5]dec-8-enone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(1s,4s,5s)-1-isopropyl-4,8-dimethyl-7-spiro[4.5]dec-8-enone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Acorenone
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Acorenone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Acorenone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Acorenone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
白菖
Role
TCM_name
Source
TCMBank
Preferred
No
Name
BAI CHANG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Drug SweetfIag
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(-)-4-Acoren-3-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(-)-4-Acoren-3-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(-)-Acorenone
Role
alias
Source
itcmdb_public
Preferred
No
Name
(-)-Acorenone
Role
alias
Source
HERB_v2
Preferred
No
Name
(1S,4S,5S)-1,8-dimethyl-4-propan-2-ylspiro[4.5]dec-7-en-9-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1S,4S,5S)-1,8-dimethyl-4-propan-2-ylspiro[4.5]dec-7-en-9-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(1S,4S,5S)-1-isopropyl-4,8-dimethyl-spiro[4.5]dec-8-en-7-one
Role
alias
Source
TCMBank
Preferred
No
Name
(1S,4S,5S)-4,8-dimethyl-1-propan-2-ylspiro[4.5]dec-8-en-7-one
Role
alias
Source
TCMBank
Preferred
No
Name
1,8-Dimethyl-4-(1-methylethyl)spiro(4.5)dec-8-en-7-one (1S-(1alpha,4alpha,5beta))-
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,8-Dimethyl-4-(1-methylethyl)spiro(4.5)dec-8-en-7-one (1S-(1alpha,4alpha,5beta))-
Role
alias
Source
HERB_v2
Preferred
No
Name
5956-05-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
5956-05-8
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:68151
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:68151
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL1814555
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL1814555
Role
alias
Source
HERB_v2
Preferred
No
Name
Spiro(4.5)dec-8-en-7-one, 1,8-dimethyl-4-(1-methylethyl)-, (1S-(1alpha,4alpha,5beta))-
Role
alias
Source
HERB_v2
Preferred
No
Name
Spiro(4.5)dec-8-en-7-one, 1,8-dimethyl-4-(1-methylethyl)-, (1S-(1alpha,4alpha,5beta))-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Spiro(4.5)dec-8-en-7-one, 1-isopropyl-4,8-dimethyl-, (-)-
Role
alias
Source
HERB_v2
Preferred
No
Name
Spiro(4.5)dec-8-en-7-one, 1-isopropyl-4,8-dimethyl-, (-)-
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(1S,4S,5S)-1-Isopropyl-4,8-Dimethyl-7-Spiro[4.5]Dec-8-Enone白菖BAI CHANGDrug SweetfIag(-)-4-Acoren-3-one(-)-Acorenone(1S,4S,5S)-1,8-dimethyl-4-propan-2-ylspiro[4.5]dec-7-en-9-one(1S,4S,5S)-1-isopropyl-4,8-dimethyl-spiro[4.5]dec-8-en-7-one(1S,4S,5S)-4,8-dimethyl-1-propan-2-ylspiro[4.5]dec-8-en-7-one1,8-Dimethyl-4-(1-methylethyl)spiro(4.5)dec-8-en-7-one (1S-(1alpha,4alpha,5beta))-5956-05-8CHEBI:68151CHEMBL1814555Spiro(4.5)dec-8-en-7-one, 1,8-dimethyl-4-(1-methylethyl)-, (1S-(1alpha,4alpha,5beta))-Spiro(4.5)dec-8-en-7-one, 1-isopropyl-4,8-dimethyl-, (-)-
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN003291HBIN014598
Npass
NPC165695NPC276005
Tcmid
564
Tcmsp
MOL008775
Sym Map
SMIT09999
Pub Chem
12480741
Tcmbank
TCMBANKIN019626TCMBANKIN033270TCMBANKIN054990
Etcm Ingredient
(1S,4S,5S)-1-isopropyl-4,8-dimethyl-7-spiro[4.5]dec-8-enoneAcorenone
Itcmdb Generated
ITX-INGREDIENT-379D2F72F1AEITX-INGREDIENT-B482FED759ABITX-INGREDIENT-F767ABB63789
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.07781
Jx
2.22233
Jy
2.2419
Bic
0.73809
Cic
0.92218
Phi
3.15539
Sic
0.76945
Log D
3.987
Sc 0
16
Sc 1
17
Sc 2
26
Type
Other ingredients
Alog P
3.987
Chi 0
11.9223
Chi 1
7.47086
Chi 2
7.25943
In Ch I
InChI=1S/C15H24O/c1-10(2)13-6-5-12(4)15(13)8-7-11(3)14(16)9-15/h7,10,12-13H,5-6,8-9H2,1-4H3/t12-,13-,15-/m0/s1
Mol Wt
220.356
Pmi X
93.9664
Energy
31.82
Sc 3 C
9
Sc 3 P
36
Smiles
CC1CCC(C12CC=C(C(=O)C2)C)C(C)C[C@@]1([H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]([H])(C([H])(C([H])([H])[H])C([H])([H])[H])[C@@]12C([H])([H])C([H])([H])[C@]([H])(C([H])([H])[H])C(=O)C2([H])[H]
Zagreb
86
Chi 3 C
1.65109
Chi 3 P
6.17386
Chi V 0
11.2532
Chi V 1
6.99828
Chi V 2
6.64488
Kappa 1
12.4567
Kappa 2
4.34911
Kappa 3
1.96604
Mol Log P
3.984100000000003
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
67.492
Chi 3 Ch
0
Dipole X
-1.68155
Dipole Y
1.05386
Dipole Z
0.23083
Iac Mean
1.0872
In Ch Ikey
HBTHUBMUAHAWBC-YDHLFZDLSA-N
Is Chiral
0
Ob Score
15.8088398515.8088415.809
Suppress
0
Tcm Name
白菖
Admet Bbb
0.804
Chi V 3 C
1.46714
Chi V 3 P
5.53111
Es Sum D O
12.068
Es Sum T N
0
E Adj Equ
196.499
E Adj Mag
296.423
Hba Count
1
Hbd Count
0
Iac Total
45.6625
Jurs Rasa
0.89193
Jurs Rncg
0.34737
Jurs Rncs
14.7392
Jurs Rpcg
0.83223
Jurs Rpcs
0.40201
Jurs Rpsa
0.10806
Jurs Sasa
392.643
Jurs Tasa
350.213
Jurs Tpsa
42.4299
Num Atoms
16
Num Bonds
17
Num Rings
2
Shadow Xy
58.2377
Shadow Xz
44.8821
Shadow Yz
37.7122
Shadow Nu
1.71532
Tcm Name2
BAI CHANG
V Adj Equ
144.666
V Adj Mag
172.974
Mol2 Path
/TCM_database/2003_3d_all/164.mol2
Reference
6
Chi V 3 Ch
0
Dipole Mag
1.99787
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
12.1355
Kappa 2 Am
4.16021
Kappa 3 Am
1.86083
Num Hdonors
0
Num Chains
5
Num Rings3
0
Num Rings4
0
Num Rings5
1
Num Rings6
1
Num Rings7
0
Num Rings8
0
Es Count D O
1
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
0
Es Sum Dss C
0.533
Es Sum S Ch3
9.171
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-339.507
Jurs Dpsa 3
30.9757
Jurs Fnsa 1
0.93233
Jurs Fnsa 2
-0.80345
Jurs Fnsa 3
-0.07783
Jurs Fpsa 1
0.06766
Jurs Fpsa 2
0.01104
Jurs Fpsa 3
0.00106
Jurs Pnsa 1
366.075
Jurs Pnsa 2
-315.468
Jurs Pnsa 3
-30.557
Jurs Ppsa 1
26.5679
Jurs Ppsa 3
0.41876
Jurs Wnsa 1
143.737
Jurs Wnsa 2
-123.866
Jurs Wnsa 3
-11.998
Jurs Wpsa 1
10.4317
Jurs Wpsa 3
0.16442
Num Pi Bonds
0
Tcm Name En
Drug SweetfIag
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
5.985
Es Sum Ss Nh2
0
Es Sum Sss Ch
2.617
Es Sum Sss Nh
0
Es Sum Ssss C
0.372
Es Sum Ssss N
0
Nplus O Count
1
Num H Donors
0
Admet Alog P98
3.987
Admet Ext Ppb
0.4607
Drug Likeness
0.653
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
0
Es Count Dss C
1
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
26
Num Ring Bonds
11
Organic Count
16
Rad Of Gyration
1.70439
Shadow Xyfrac
0.62249
Shadow Xzfrac
0.71464
Shadow Yzfrac
0.69144
Strain Energy
4.12
Es Count Ss Ch2
5
Es Count Ss Nh2
0
Es Count Sss Ch
4
Es Count Sss Nh
0
Es Count Ssss C
1
Es Count Ssss N
0
Molecular Mass
222.198
Molecular Sasa
422.141
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
10.3793
Shadow Ylength
9.01373
Shadow Zlength
6.05089
Admet Bbb Level
0
Isomeric Smiles
C[C@H]1CC[C@H]([C@]12CC=C(C(=O)C2)C)C(C)C
Molecular Savol
357.803
Molecule Weight
220.39
Num Atom Classes
15
Num Bridge Bonds
0
Num H Acceptors
1
Num Repeat Units
0
Admet Ext Cyp2 D6
-1.81303
Admet Solubility
-5.034
Canonical Smiles
CC1CCC(C12CC=C(C(=O)C2)C)C(C)C
Herb Alias Names
(-)-AcorenoneAcorenone5956-05-8(-)-4-Acoren-3-oneCHEBI:68151(1S,4S,5S)-1,8-dimethyl-4-propan-2-ylspiro[4.5]dec-7-en-9-oneSpiro(4.5)dec-8-en-7-one, 1-isopropyl-4,8-dimethyl-, (-)-1,8-Dimethyl-4-(1-methylethyl)spiro(4.5)dec-8-en-7-one (1S-(1alpha,4alpha,5beta))-Spiro(4.5)dec-8-en-7-one, 1,8-dimethyl-4-(1-methylethyl)-, (1S-(1alpha,4alpha,5beta))-CHEMBL1814555
Minimized Energy
27.7
Molecular Weight
220.180222.200
Molecular Volume
222.6
Molecular Weight
220.35 g/mol220.39222.366
Num Macro Chains
0
Molecular Formula
C15H24OC15H26O
Molecular Formula
C15H24OC15H26O
Molecular Formula
C15H24O
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
43.4905
Num Bridge Head Atoms
0
Num Chain Assemblies
4
Num Meso Stereo Atoms
0
Molecular Solubility
-4.23
Admet Ext Hepatotoxic
-6.77443
Admet Unknown Alog P98
0
Molecular Surface Area
262.63
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
0.103
Admet Ext Ppb Applicability#Md
7.15095
Fda Maximum Daily Dose (Fdamdd)
0.2140.344
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
9.75586
Admet Ext Ppb Applicability#Mdpvalue
1
Molecular Fractional Polar Surface Area
0.064
Admet Ext Hepatotoxic Applicability#Md
7.19047
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.164404
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.990356
Quantitative Estimate Of Drug Likeness（Qed）
0.6530.654