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Herb: 2Ingredient: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 12584
- Core Entity Id
- 17157
- Source Entity Count
- 1
- Preferred Name
- Beta-vetivone
- Name En
- Pubchem Id
- 442406
- Smiles Canonical
- CC1CC(=O)C=C(C12CCC(=C(C)C)C2)C
- Molecular Formula
- C15H22O
- Molecular Weight
- 218.3400
- Inchikey
- ISLOGSAEQNKPGG-DOMZBBRYSA-N
- Inchi
- InChI=1S/C15H22O/c1-10(2)13-5-6-15(9-13)11(3)7-14(16)8-12(15)4/h7,12H,5-6,8-9H2,1-4H3/t12-,15+/m1/s1
- Isomeric Smiles
- C[C@@H]1CC(=O)C=C([C@@]12CCC(=C(C)C)C2)C
- Cas Id
- Ob Score
- Mol Logp
- 4.0483
- Num H Donors
- 0
- Num H Acceptors
- 1
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.5610
- Polar Surface Area
- 17.0700
- Molecular Volume
- 203.0500
- Alogp
- 3.8920
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Beta-vetivone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Beta-vetivone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
beta-vetivone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(5R,6R)-6,10-dimethyl-3-propan-2-ylidenespiro[4.5]dec-9-en-8-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(5R,6R)-6,10-dimethyl-3-propan-2-ylidenespiro[4.5]dec-9-en-8-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
.beta.-Vetivone
Role
alias
Source
HERB_v2
Preferred
No
Name
.beta.-Vetivone
Role
alias
Source
itcmdb_public
Preferred
No
Name
18444-79-6
Role
alias
Source
HERB_v2
Preferred
No
Name
18444-79-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
AC1L9CRB
Role
alias
Source
itcmdb_public
Preferred
No
Name
AC1L9CRB
Role
alias
Source
HERB_v2
Preferred
No
Name
C09745
Role
alias
Source
itcmdb_public
Preferred
No
Name
C09745
Role
alias
Source
HERB_v2
Preferred
No
Name
Spiro[4.5]dec-6-en-8-one, 6,10-dimethyl-2-(1-methylethylidene)-, (5R,10R)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Spiro[4.5]dec-6-en-8-one, 6,10-dimethyl-2-(1-methylethylidene)-, (5R,10R)-
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-V86K3R7R4P
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-V86K3R7R4P
Role
alias
Source
HERB_v2
Preferred
No
Name
V86K3R7R4P
Role
alias
Source
itcmdb_public
Preferred
No
Name
V86K3R7R4P
Role
alias
Source
HERB_v2
Preferred
No
Name
β-vetivone
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(5R,6R)-6,10-dimethyl-3-propan-2-ylidenespiro[4.5]dec-9-en-8-one.beta.-Vetivone18444-79-6AC1L9CRBC09745Spiro[4.5]dec-6-en-8-one, 6,10-dimethyl-2-(1-methylethylidene)-, (5R,10R)-UNII-V86K3R7R4PV86K3R7R4Pβ-vetivone
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN018350
Npass
NPC248902
Tcmid
2242532197
Pub Chem
442406
Tcmbank
TCMBANKIN043803
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.57781
Jx
2.35134
Jy
2.36954
Bic
0.82782
Cic
0.42218
Phi
2.81185
Sic
0.89445
Log D
3.892
Sc 0
16
Sc 1
17
Sc 2
26
Alog P
3.892
Chi 0
11.9223
Chi 1
7.45403
Chi 2
7.35873
In Ch I
InChI=1S/C15H22O/c1-10(2)13-5-6-15(9-13)11(3)7-14(16)8-12(15)4/h7,12H,5-6,8-9H2,1-4H3/t12-,15+/m1/s1
Mol Wt
218.3399999999999
Pmi X
63.792
Energy
92.88
Sc 3 C
9
Sc 3 P
35
Smiles
CC1CC(=O)C=C(C12CCC(=C(C)C)C2)C
Zagreb
86
Chi 3 C
1.7213
Chi 3 P
6.04034
Chi V 0
10.8914
Chi V 1
6.32351
Chi V 2
5.8353
Kappa 1
12.4567
Kappa 2
4.34911
Kappa 3
2.07999
Mol Log P
4.048300000000003
Sc 3 Ch
0
Alog P Mr
68.951
Chi 3 Ch
0
Dipole X
1.19873
Dipole Y
2.91755
Dipole Z
-0.20085
Iac Mean
1.12395
In Ch Ikey
ISLOGSAEQNKPGG-DOMZBBRYSA-N
Is Chiral
0
Admet Bbb
0.775
Chi V 3 C
1.28025
Chi V 3 P
4.72237
Es Sum D O
11.55
Es Sum T N
0
E Adj Equ
196.499
E Adj Mag
296.423
Hba Count
1
Hbd Count
0
Iac Total
42.7104
Jurs Rasa
0.8753
Jurs Rncg
0.35161
Jurs Rncs
17.1794
Jurs Rpcg
0.91955
Jurs Rpcs
5.99661
Jurs Rpsa
0.12469
Jurs Sasa
391.826
Jurs Tasa
342.967
Jurs Tpsa
48.8586
Num Atoms
16
Num Bonds
17
Num Rings
2
Shadow Xy
59.7615
Shadow Xz
47.3135
Shadow Yz
33.5217
Shadow Nu
1.9489
V Adj Equ
144.666
V Adj Mag
172.974
Mol2 Path
/TCM_database/2003_3d_all/8856.mol2
Reference
658
Chi V 3 Ch
0
Dipole Mag
3.1606
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
11.63
Kappa 2 Am
3.8684
Kappa 3 Am
1.80154
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
1.896
Es Sum Dss C
4.747
Es Sum S Ch3
8.835
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-326.614
Jurs Dpsa 3
28.6613
Jurs Fnsa 1
0.91678
Jurs Fnsa 2
-0.76871
Jurs Fnsa 3
-0.06966
Jurs Fpsa 1
0.08321
Jurs Fpsa 2
0.01406
Jurs Fpsa 3
0.00349
Jurs Pnsa 1
359.22
Jurs Pnsa 2
-301.197
Jurs Pnsa 3
-27.2927
Jurs Ppsa 1
32.606
Jurs Ppsa 3
1.3686
Jurs Wnsa 1
140.752
Jurs Wnsa 2
-118.017
Jurs Wnsa 3
-10.694
Jurs Wpsa 1
12.7759
Jurs Wpsa 3
0.53625
Num Pi Bonds
0
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
4.398
Es Sum Ss Nh2
0
Es Sum Sss Ch
0.515
Es Sum Sss Nh
0
Es Sum Ssss C
0.306
Es Sum Ssss N
0
Nplus O Count
1
Num H Donors
0
Admet Alog P98
3.892
Admet Ext Ppb
1.71796
Drug Likeness
0.561
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
1
Es Count Dss C
4
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
22
Num Ring Bonds
11
Organic Count
16
Rad Of Gyration
1.90918
Shadow Xyfrac
0.59718
Shadow Xzfrac
0.63511
Shadow Yzfrac
0.65284
Strain Energy
77.98
Es Count Ss Ch2
4
Es Count Ss Nh2
0
Es Count Sss Ch
1
Es Count Sss Nh
0
Es Count Ssss C
1
Es Count Ssss N
0
Molecular Mass
218.167
Molecular Sasa
415.689
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
12.0493
Shadow Ylength
8.30513
Shadow Zlength
6.18259
Admet Bbb Level
0
Isomeric Smiles
C[C@@H]1CC(=O)C=C([C@@]12CCC(=C(C)C)C2)C
Molecular Savol
356.185
Num Atom Classes
15
Num Bridge Bonds
0
Num H Acceptors
1
Num Repeat Units
0
Admet Ext Cyp2 D6
-1.79295
Admet Solubility
-5.04
Canonical Smiles
CC1CC(=O)C=C(C12CCC(=C(C)C)C2)C
Herb Alias Names
18444-79-6.beta.-VetivoneV86K3R7R4PC09745(5R,6R)-6,10-dimethyl-3-propan-2-ylidenespiro[4.5]dec-9-en-8-oneSpiro[4.5]dec-6-en-8-one, 6,10-dimethyl-2-(1-methylethylidene)-, (5R,10R)-AC1L9CRBUNII-V86K3R7R4PSpiro(4.5)dec-6-en-8-one, 6,10-dimethyl-2-(1-methylethylidene)-, (5R,10R)-
Minimized Energy
14.9
Molecular Volume
203.05
Molecular Weight
218.33 g/mol
Num Macro Chains
0
Molecular Formula
C15H22O
Molecular Formula
C15H22O
Num Rotatable Bonds
0
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
0
Molecular Polar Sasa
43.4905
Num Bridge Head Atoms
0
Num Chain Assemblies
4
Num Meso Stereo Atoms
0
Molecular Solubility
-3.67
Admet Ext Hepatotoxic
-2.70461
Admet Unknown Alog P98
0
Molecular Surface Area
259.54
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
0.104
Admet Ext Ppb Applicability#Md
7.8127
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
9.97255
Admet Ext Ppb Applicability#Mdpvalue
0.999997
Molecular Fractional Polar Surface Area
0.065
Admet Ext Hepatotoxic Applicability#Md
7.30977
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.121669
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.984946