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Herb: 2Ingredient: 1Target: 6Links: 14
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 20762
- Core Entity Id
- 26259
- Source Entity Count
- 1
- Preferred Name
- (+)-guaia-1(10),11-dien-9-one
- Name En
- Pubchem Id
- 5317843
- Smiles Canonical
- CC1CCC2=C(C(=O)CC(CC12)C(=C)C)C
- Molecular Formula
- C15H22O
- Molecular Weight
- 218.3400
- Inchikey
- YMXAKLYWISOQCM-UHFFFAOYSA-N
- Inchi
- InChI=1S/C15H22O/c1-9(2)12-7-14-10(3)5-6-13(14)11(4)15(16)8-12/h10,12,14H,1,5-8H2,2-4H3
- Isomeric Smiles
- CC1CCC2=C(C(=O)CC(CC12)C(=C)C)C
- Cas Id
- Ob Score
- Mol Logp
- 3.9042
- Num H Donors
- 0
- Num H Acceptors
- 1
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.6100
- Polar Surface Area
- 17.0700
- Molecular Volume
- 221.5700
- Alogp
- 4.4480
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
(+)-Guaia-1(10),11-Dien-9-One
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
(+)-guaia-1(10),11-dien-9-one
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(+)-guaia-1(10),11-dien-9-one
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(+)-guaia-1(10),11-dien-9-one
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(+)-guaia-1(10),11-dien-9-one
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
1,4-dimethyl-7-prop-1-en-2-yl-2,3,6,7,8,8a-hexahydro-1H-azulen-5-one
Role
alias
Source
TCMBank
Preferred
No
Name
6,10-Dimethyl-3-(1-methylethenyl)bicyclo[5.3.0]dec-6-en-5-one
Role
alias
Source
TCMBank
Preferred
No
Name
AC1NSW3I
Role
alias
Source
TCMBank
Preferred
No
Name
YMXAKLYWISOQCM-UHFFFAOYSA-N
Role
alias
Source
HERB_v2
Preferred
No
Name
YMXAKLYWISOQCM-UHFFFAOYSA-N
Role
alias
Source
TCMBank
Preferred
No
Name
YMXAKLYWISOQCM-UHFFFAOYSA-N
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
1,4-dimethyl-7-prop-1-en-2-yl-2,3,6,7,8,8a-hexahydro-1H-azulen-5-one6,10-Dimethyl-3-(1-methylethenyl)bicyclo[5.3.0]dec-6-en-5-oneAC1NSW3IYMXAKLYWISOQCM-UHFFFAOYSA-N
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN028453
Npass
NPC84677
Tcmid
9035
Sym Map
SMIT15689
Pub Chem
5317843
Tcmbank
TCMBANKIN048341
Etcm Ingredient
(+)-guaia-1(10),11-dien-9-one
Itcmdb Generated
ITX-INGREDIENT-1B372EA8AD72
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.61687
Jx
2.30981
Jy
2.33
Bic
0.82345
Cic
0.47058
Phi
3.55524
Sic
0.88487
Log D
4.448
Sc 0
17
Sc 1
18
Sc 2
26
Type
Other ingredients
Alog P
4.448
Chi 0
12.577
Chi 1
8.0029
Chi 2
7.53589
In Ch I
InChI=1S/C15H22O/c1-9(2)12-7-14-10(3)5-6-13(14)11(4)15(16)8-12/h10,12,14H,1,5-8H2,2-4H3
Mol Wt
218.34
Pmi X
126.049
Energy
35.08
Sc 3 C
7
Sc 3 P
34
Smiles
CC1CCC2=C(C(=O)CC(CC12)C(=C)C)C
Zagreb
88
37 Flag
37
Chi 3 C
1.43602
Chi 3 P
6.31962
Chi V 0
11.3829
Chi V 1
6.88581
Chi V 2
6.01352
C Count
16
Kappa 1
13.4321
Kappa 2
5.32544
Kappa 3
2.7128
Mol Log P
3.904200000000003
N Count
0
O Count
1
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
72.553
Chi 3 Ch
0
Dipole X
-2.30344
Dipole Y
0.16626
Dipole Z
-0.48503
Iac Mean
1.11269
In Ch Ikey
YMXAKLYWISOQCM-UHFFFAOYSA-N
Is Chiral
0
Suppress
0
Admet Bbb
0.947
Chi V 3 C
1.00124
Chi V 3 P
4.85865
Es Sum D O
12.096
Es Sum T N
0
E Adj Equ
205.899
E Adj Mag
296.423
Hba Count
1
Hbd Count
0
Iac Total
45.6205
Jurs Rasa
0.8985
Jurs Rncg
0.32268
Jurs Rncs
13.2765
Jurs Rpcg
0.9348
Jurs Rpcs
3.3867
Jurs Rpsa
0.10149
Jurs Sasa
405.366
Jurs Tasa
364.222
Jurs Tpsa
41.1441
Num Atoms
17
Num Bonds
18
Num Rings
2
Shadow Xy
64.9104
Shadow Xz
39.9908
Shadow Yz
35.4068
Shadow Nu
1.882
V Adj Equ
156.739
V Adj Mag
186.117
Mol2 Path
/TCM_database/5.理气药(22-22)/沉香/Aquilaria agallocha/Structure/(+)-guaia-1(10),11-dien-9-one.mol2
Chi V 3 Ch
0
Dipole Mag
2.3598
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
12.6029
Kappa 2 Am
4.79567
Kappa 3 Am
2.38394
Num Hdonors
0
Num Chains
5
Num Rings3
0
Num Rings4
0
Num Rings5
1
Num Rings6
0
Num Rings7
0
Num Rings8
1
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
4.106
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
4.189
Es Sum S Ch3
6.502
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-345.95
Jurs Dpsa 3
30.1892
Jurs Fnsa 1
0.92671
Jurs Fnsa 2
-0.84588
Jurs Fnsa 3
-0.07236
Jurs Fpsa 1
0.07328
Jurs Fpsa 2
0.01239
Jurs Fpsa 3
0.00212
Jurs Pnsa 1
375.658
Jurs Pnsa 2
-342.89
Jurs Pnsa 3
-29.3289
Jurs Ppsa 1
29.7077
Jurs Ppsa 3
0.86027
Jurs Wnsa 1
152.279
Jurs Wnsa 2
-138.996
Jurs Wnsa 3
-11.8889
Jurs Wpsa 1
12.0425
Jurs Wpsa 3
0.34872
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
5.339
Es Sum Ss Nh2
0
Es Sum Sss Ch
1.931
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
4.448
Admet Ext Ppb
3.24713
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
1
Es Count Dds N
0
Es Count Ds Ch
0
Es Count Dss C
4
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
12
Organic Count
17
Rad Of Gyration
2.16367
Shadow Xyfrac
0.67471
Shadow Xzfrac
0.66091
Shadow Yzfrac
0.69265
Strain Energy
5.45
Es Count Ss Ch2
5
Es Count Ss Nh2
0
Es Count Sss Ch
3
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
232.183
Molecular Sasa
441.747
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
10.6713
Shadow Ylength
9.01521
Shadow Zlength
5.67016
Admet Bbb Level
0
Isomeric Smiles
CC1CCC2=C(C(=O)CC(CC12)C(=C)C)C
Molecular Savol
377.785
Num Atom Classes
17
Num Bridge Bonds
0
Num H Acceptors
1
Num Repeat Units
0
Admet Ext Cyp2 D6
-0.260259
Admet Solubility
-5.444
Canonical Smiles
CC1CCC2=C(C(=O)CC(CC12)C(=C)C)C
Herb Alias Names
YMXAKLYWISOQCM-UHFFFAOYSA-N
Minimized Energy
29.63
Molecular Weight
232.180
Molecular Volume
221.57
Molecular Weight
218.33 g/mol
Molecule Formula
C15H22O
Num Macro Chains
0
Molecular Formula
C16H24O
Molecular Formula
C15H22O
Molecular Formula
C15H22O
Num Rotatable Bonds
1
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
17
Num Explicit Bonds
18
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
-3.662
Admet Ext Hepatotoxic
-6.38197
Admet Unknown Alog P98
0
Molecular Surface Area
267.17
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
0.098
Admet Ext Ppb Applicability#Md
8.26398
Fda Maximum Daily Dose (Fdamdd)
0.648
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
9.85512
Admet Ext Ppb Applicability#Mdpvalue
0.999931
Molecular Fractional Polar Surface Area
0.063
Admet Ext Hepatotoxic Applicability#Md
8.93485
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.143623
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.49004
Quantitative Estimate Of Drug Likeness（Qed）
0.616