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Herb: 6Ingredient: 1Target: 9Links: 15
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 15307
- Core Entity Id
- 20181
- Source Entity Count
- 1
- Preferred Name
- Costuslactone
- Name En
- Pubchem Id
- 133640194
- Smiles Canonical
- CC1=CCCC(=CC2C(CC1)C(=C)C(=O)O2)C
- Molecular Formula
- C15H24O2
- Molecular Weight
- 236.3550
- Inchikey
- IICZMVCRWGAHJB-UHFFFAOYSA-N
- Inchi
- InChI=1S/C15H24O2/c1-8-4-7-12-10(3)15(16)17-14(12)13-9(2)5-6-11(8)13/h8-14H,4-7H2,1-3H3
- Isomeric Smiles
- CC1CCC2C(C(=O)OC2C3C1CCC3C)C
- Cas Id
- Ob Score
- Mol Logp
- 3.2563
- Num H Donors
- 0
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.6030
- Polar Surface Area
- 26.3000
- Molecular Volume
- 214.7100
- Alogp
- 3.6590
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Costuslactone
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Costuslactone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Costuslactone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Costuslactone
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Costuslactone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
木香
Role
TCM_name
Source
TCMBank
Preferred
No
Name
MU XIANG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Common AuckIandia (Costustoot)
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
3,6,9-trimethyldecahydroazuleno[4,5-b]furan-2(9bh)-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
3,6,9-trimethyldecahydroazuleno[4,5-b]furan-2(9bh)-one
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
木香MU XIANGCommon AuckIandia (Costustoot)3,6,9-trimethyldecahydroazuleno[4,5-b]furan-2(9bh)-one
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN021600
Npass
NPC240757
Tcmid
30816
Tcmsp
MOL010826
Sym Map
SMIT00796
Tcm Id
104511546615588166431664417981179821800222190221912219222193222112221222213222142221522216
Pub Chem
1336401945316109
Tcmbank
TCMBANKIN030574TCMBANKIN060018
Etcm Ingredient
Costuslactone
Itcmdb Generated
ITX-INGREDIENT-6F8A2AEF453BITX-INGREDIENT-E899840DA2BBITX-INGREDIENT-F83BB1B47F97
Attributes
Merged source attributes and domain-specific metadata.
Ic
2.93982
Jx
1.88384
Jy
1.93151
Bic
0.68021
Cic
1.14763
Phi
2.81022
Sic
0.71923
Log D
3.659
Sc 0
17
Sc 1
19
Sc 2
29
Type
Other ingredients
Alog P
3.659
Chi 0
12.1543
Chi 1
8.09222
Chi 2
7.75028
In Ch I
InChI=1S/C15H24O2/c1-8-4-7-12-10(3)15(16)17-14(12)13-9(2)5-6-11(8)13/h8-14H,4-7H2,1-3H3
Mol Wt
236.355
Pmi X
91.0063
Energy
72.75
Sc 3 C
8
Sc 3 P
42
Smiles
CC1=CCCC(=CC2C(CC1)C(=C)C(=O)O2)C[C@@]12([H])[C@@]([H])(C([H])([H])C([H])([H])[C@]([H])(C([H])([H])[H])[C@]([H])(C([H])([H])C([H])([H])[C@@]3([H])C([H])([H])[H])[C@@]13[H])[C@]([H])(C([H])([H])[H])C(=O)O2
Zagreb
96
Chi 3 C
1.41891
Chi 3 P
7.05423
Chi V 0
11.1864
Chi V 1
7.29766
Chi V 2
6.7045
Kappa 1
12.0554
Kappa 2
4.28061
Kappa 3
1.77777
Mol Log P
3.256300000000002
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
66.612
Chi 3 Ch
0
Dipole X
-3.443
Dipole Y
2.02416
Dipole Z
0.77133
Iac Mean
1.19554
In Ch Ikey
IICZMVCRWGAHJB-UHFFFAOYSA-N
Is Chiral
0
Ob Score
29.070333; 60.48253760.4825370360.483
Suppress
0
Tcm Name
木香
Admet Bbb
0.562
Chi V 3 C
1.14802
Chi V 3 P
5.86063
Es Sum D O
11.807
Es Sum T N
0
E Adj Equ
229.559
E Adj Mag
339.763
Hba Count
2
Hbd Count
0
Iac Total
49.0172
Jurs Rasa
0.84709
Jurs Rncg
0.29001
Jurs Rncs
2.5481
Jurs Rpcg
0.68459
Jurs Rpcs
0.99208
Jurs Rpsa
0.1529
Jurs Sasa
394.893
Jurs Tasa
334.514
Jurs Tpsa
60.3795
Num Atoms
17
Num Bonds
19
Num Rings
3
Shadow Xy
55.4119
Shadow Xz
47.412
Shadow Yz
35.0759
Shadow Nu
1.49676
Tcm Name2
MU XIANG
V Adj Equ
162.275
V Adj Mag
199.421
Mol2 Path
/TCM_database/2003_3d_all/1676.mol2
Reference
2
Chi V 3 Ch
0
Dipole Mag
4.06773
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
5.751
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
11.7053
Kappa 2 Am
4.08135
Kappa 3 Am
1.67547
Num Hdonors
0
Num Chains
4
Num Rings3
0
Num Rings4
0
Num Rings5
2
Num Rings6
0
Num Rings7
1
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
0.062
Es Sum S Ch3
6.83
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-349.003
Jurs Dpsa 3
33.6169
Jurs Fnsa 1
0.94189
Jurs Fnsa 2
-1.0126
Jurs Fnsa 3
-0.081
Jurs Fpsa 1
0.0581
Jurs Fpsa 2
0.02243
Jurs Fpsa 3
0.00413
Jurs Pnsa 1
371.948
Jurs Pnsa 2
-399.867
Jurs Pnsa 3
-31.9858
Jurs Ppsa 1
22.945
Jurs Ppsa 3
1.63105
Jurs Wnsa 1
146.88
Jurs Wnsa 2
-157.905
Jurs Wnsa 3
-12.631
Jurs Wpsa 1
9.06082
Jurs Wpsa 3
0.64409
Num Pi Bonds
0
Tcm Name En
Common AuckIandia (Costustoot)
Admet Psa 2 D
26.23
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
1
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
5.158
Es Sum Ss Nh2
0
Es Sum Sss Ch
3.889
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
2
Num H Donors
0
Admet Alog P98
3.659
Admet Ext Ppb
-0.978348
Drug Likeness
0.603
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
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
2
Num Fragments
1
Num Hydrogens
24
Num Ring Bonds
15
Organic Count
17
Rad Of Gyration
2.05615
Shadow Xyfrac
0.65767
Shadow Xzfrac
0.71764
Shadow Yzfrac
0.62311
Strain Energy
15.01
Es Count Ss Ch2
4
Es Count Ss Nh2
0
Es Count Sss Ch
7
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
236.178
Molecular Sasa
417.277
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
9.9441
Shadow Ylength
8.47278
Shadow Zlength
6.64373
Admet Bbb Level
1
Isomeric Smiles
CC1CCC2C(C(=O)OC2C3C1CCC3C)C
Molecular Savol
355.586
Molecule Weight
232.35
Num Atom Classes
17
Num Bridge Bonds
0
Num H Acceptors
2
Num Repeat Units
0
Admet Ext Cyp2 D6
-5.34149
Admet Solubility
-5.043
Canonical Smiles
CC1CCC2C(C(=O)OC2C3C1CCC3C)C
Herb Alias Names
3,6,9-trimethyldecahydroazuleno[4,5-b]furan-2(9bh)-one
Minimized Energy
57.74
Molecular Weight
236.180
Molecular Volume
214.71
Molecular Weight
232.32 g/mol236.35
Molecule Formula
C15H24O2
Num Macro Chains
0
Molecular Formula
C15H24O2
Molecular Formula
C15H20O2C15H24O2
Molecular Formula
C15H24O2
Num Rotatable Bonds
0
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
17
Num Explicit Bonds
19
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
0
Molecular Polar Sasa
49.5212
Num Bridge Head Atoms
0
Num Chain Assemblies
4
Num Meso Stereo Atoms
0
Molecular Solubility
-3.212
Admet Ext Hepatotoxic
-4.39265
Admet Unknown Alog P98
0
Molecular Surface Area
241.95
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
2
Molecular Polar Surface Area
26.3
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.118
Admet Ext Ppb Applicability#Md
9.3692
Fda Maximum Daily Dose (Fdamdd)
0.023
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
10.4725
Admet Ext Ppb Applicability#Mdpvalue
0.985751
Molecular Fractional Polar Surface Area
0.108
Admet Ext Hepatotoxic Applicability#Md
6.26074
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.056021
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.999905
Quantitative Estimate Of Drug Likeness（Qed）
0.603