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Herb: 4Ingredient: 1Links: 4
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 12347
- Core Entity Id
- 16893
- Source Entity Count
- 1
- Preferred Name
- Beta-cyclocostunolide
- Name En
- Pubchem Id
- 442192
- Smiles Canonical
- C=C1CCC[C@]2(C)CC[C@H]3C(=C)C(=O)O[C@@H]3[C@@H]12
- Molecular Formula
- C15H20O2
- Molecular Weight
- 232.3230
- Inchikey
- XUYAKPXYKQEFPD-SFDCQRBFSA-N
- Inchi
- InChI=1S/C15H20O2/c1-9-5-4-7-15(3)8-6-11-10(2)14(16)17-13(11)12(9)15/h11-13H,1-2,4-8H2,3H3/t11-,12+,13-,15+/m0/s1
- Isomeric Smiles
- C[C@]12CCCC(=C)[C@@H]1[C@@H]3[C@@H](CC2)C(=C)C(=O)O3
- Cas Id
- Ob Score
- Mol Logp
- 3.2406
- Num H Donors
- 0
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.3640
- Polar Surface Area
- 26.3000
- Molecular Volume
- 200.3100
- Alogp
- 3.4320
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Beta-cyclocostunolide
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Beta-cyclocostunolide
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
beta-Cyclocostunolide
Role
preferred
Source
TCMBank
Preferred
Yes
Name
beta-Cyclocostunolide
Role
preferred
Source
ETCM_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
(3aS,5aR,9aS,9bS)-5a-methyl-3,9-dimethylidene-3a,4,5,6,7,8,9a,9b-octahydrobenzo[g][1]benzofuran-2-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(3aS,5aR,9aS,9bS)-5a-methyl-3,9-dimethylidene-3a,4,5,6,7,8,9a,9b-octahydrobenzo[g][1]benzofuran-2-one
Role
alias
Source
HERB_v2
Preferred
No
Name
2221-82-1
Role
alias
Source
HERB_v2
Preferred
No
Name
2221-82-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
C09384
Role
alias
Source
itcmdb_public
Preferred
No
Name
C09384
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:10364
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:10364
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL4759939
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL4759939
Role
alias
Source
HERB_v2
Preferred
No
Name
CID 442192
Role
alias
Source
itcmdb_public
Preferred
No
Name
CID 442192
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID60331766
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID60331766
Role
alias
Source
HERB_v2
Preferred
No
Name
Naphtho[1,2-b]furan-2(3H)-one, decahydro-5a-methyl-3,9-dimethylene-, (3aS,5aR,9aS,9bS)-
Role
alias
Source
HERB_v2
Preferred
No
Name
Naphtho[1,2-b]furan-2(3H)-one, decahydro-5a-methyl-3,9-dimethylene-, (3aS,5aR,9aS,9bS)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL15941718
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL15941718
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
木香MU XIANGCommon AuckIandia (Costustoot)(3aS,5aR,9aS,9bS)-5a-methyl-3,9-dimethylidene-3a,4,5,6,7,8,9a,9b-octahydrobenzo[g][1]benzofuran-2-one2221-82-1C09384CHEBI:10364CHEMBL4759939CID 442192DTXSID60331766Naphtho[1,2-b]furan-2(3H)-one, decahydro-5a-methyl-3,9-dimethylene-, (3aS,5aR,9aS,9bS)-SCHEMBL15941718
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN018039
Npass
NPC203912
Tcmid
260694485
Sym Map
SMIT14845
Pub Chem
442192
Tcmbank
TCMBANKIN021702
Etcm Ingredient
beta-Cyclocostunolide
Itcmdb Generated
ITX-INGREDIENT-12E94F0CBDD6ITX-INGREDIENT-8D5DEC233928
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.52806
Jx
1.93885
Jy
1.98755
Bic
0.79114
Cic
0.55939
Phi
2.34192
Sic
0.86314
Log D
3.432
Sc 0
17
Sc 1
19
Sc 2
30
Alog P
3.432
Chi 0
12.2067
Chi 1
8.02749
Chi 2
7.98781
In Ch I
InChI=1S/C15H20O2/c1-9-5-4-7-15(3)8-6-11-10(2)14(16)17-13(11)12(9)15/h11-13H,1-2,4-8H2,3H3/t11-,12+,13-,15+/m0/s1
Mol Wt
232.323
Pmi X
77.5624
Energy
29.2
Sc 3 C
10
Sc 3 P
43
Smiles
C1([H])([H])C([H])([H])[C@](C([H])([H])[H])(C([H])([H])C([H])([H])[C@@]([H])(C(=C([H])[H])C(=O)O2)[C@]23[H])[C@]3([H])C(=C([H])[H])C1([H])[H]
Zagreb
98
Chi 3 C
1.83483
Chi 3 P
7.102
Chi V 0
10.4983
Chi V 1
6.60265
Chi V 2
6.18383
Kappa 1
12.0554
Kappa 2
4
Kappa 3
1.69605
Mol Log P
3.240600000000002
Sc 3 Ch
0
Alog P Mr
66.12
Chi 3 Ch
0
Dipole X
-3.82444
Dipole Y
-0.3909
Dipole Z
-0.33418
Iac Mean
1.23534
In Ch Ikey
XUYAKPXYKQEFPD-SFDCQRBFSA-N
Is Chiral
0
Tcm Name
木香
Admet Bbb
0.492
Chi V 3 C
1.3704
Chi V 3 P
5.14089
Es Sum D O
11.674
Es Sum T N
0
E Adj Equ
234.271
E Adj Mag
354.413
Hba Count
2
Hbd Count
0
Iac Total
45.7079
Jurs Rasa
0.81716
Jurs Rncg
0.27268
Jurs Rncs
3.15543
Jurs Rpcg
0.68288
Jurs Rpcs
6.26754
Jurs Rpsa
0.18283
Jurs Sasa
385.416
Jurs Tasa
314.95
Jurs Tpsa
70.4656
Num Atoms
17
Num Bonds
19
Num Rings
3
Shadow Xy
61.9029
Shadow Xz
38.9912
Shadow Yz
30.5534
Shadow Nu
1.96103
Tcm Name2
MU XIANG
V Adj Equ
162.275
V Adj Mag
199.421
Mol2 Path
/TCM_database/2003_3d_all/1826.mol2
Reference
2
Chi V 3 Ch
0
Dipole Mag
3.85885
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
5.583
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
11.2147
Kappa 2 Am
3.55004
Kappa 3 Am
1.46453
Num Hdonors
0
Num Chains
4
Num Rings3
0
Num Rings4
0
Num Rings5
1
Num Rings6
2
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
8.133
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
1.8
Es Sum S Ch3
2.34
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-318.271
Jurs Dpsa 3
38.3374
Jurs Fnsa 1
0.91289
Jurs Fnsa 2
-1.03021
Jurs Fnsa 3
-0.0909
Jurs Fpsa 1
0.0871
Jurs Fpsa 2
0.03681
Jurs Fpsa 3
0.00857
Jurs Pnsa 1
351.844
Jurs Pnsa 2
-397.058
Jurs Pnsa 3
-35.034
Jurs Ppsa 1
33.5721
Jurs Ppsa 3
3.30347
Jurs Wnsa 1
135.606
Jurs Wnsa 2
-153.032
Jurs Wnsa 3
-13.5026
Jurs Wpsa 1
12.9392
Jurs Wpsa 3
1.27321
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
5.79
Es Sum Ss Nh2
0
Es Sum Sss Ch
0.634
Es Sum Sss Nh
0
Es Sum Ssss C
0.293
Es Sum Ssss N
0
Nplus O Count
2
Num H Donors
0
Admet Alog P98
3.432
Admet Ext Ppb
2.62972
Drug Likeness
0.364
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
0
Es Count Dss C
3
Es Count S Ch3
1
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
20
Num Ring Bonds
15
Organic Count
17
Rad Of Gyration
2.21687
Shadow Xyfrac
0.68701
Shadow Xzfrac
0.64545
Shadow Yzfrac
0.66496
Strain Energy
7.58
Es Count Ss Ch2
5
Es Count Ss Nh2
0
Es Count Sss Ch
3
Es Count Sss Nh
0
Es Count Ssss C
1
Es Count Ssss N
0
Molecular Mass
232.146
Molecular Sasa
404.488
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
10.8841
Shadow Ylength
8.27851
Shadow Zlength
5.55018
Admet Bbb Level
1
Isomeric Smiles
C[C@]12CCCC(=C)[C@@H]1[C@@H]3[C@@H](CC2)C(=C)C(=O)O3
Molecular Savol
348.872
Num Atom Classes
17
Num Bridge Bonds
0
Num H Acceptors
2
Num Repeat Units
0
Admet Ext Cyp2 D6
0.371068
Admet Solubility
-4.889
Canonical Smiles
CC12CCCC(=C)C1C3C(CC2)C(=C)C(=O)O3
Herb Alias Names
2221-82-1CID 442192(3aS,5aR,9aS,9bS)-5a-methyl-3,9-dimethylidene-3a,4,5,6,7,8,9a,9b-octahydrobenzo[g][1]benzofuran-2-oneC09384CHEMBL4759939SCHEMBL15941718CHEBI:10364DTXSID60331766Naphtho[1,2-b]furan-2(3H)-one, decahydro-5a-methyl-3,9-dimethylene-, (3aS,5aR,9aS,9bS)-
Minimized Energy
21.62
Molecular Weight
232.150
Molecular Volume
200.31
Molecular Weight
232.318
Num Macro Chains
0
Molecular Formula
C15H20O2
Molecular Formula
C15H20O2
Molecular Formula
C15H20O2
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
-3.45
Admet Ext Hepatotoxic
-5.74758
Admet Unknown Alog P98
0
Molecular Surface Area
243.71
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
1
Molecular Fractional Polar Sasa
0.122
Admet Ext Ppb Applicability#Md
11.0272
Fda Maximum Daily Dose (Fdamdd)
0.829
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
9.77163
Admet Ext Ppb Applicability#Mdpvalue
0.472604
Molecular Fractional Polar Surface Area
0.107
Admet Ext Hepatotoxic Applicability#Md
10.936
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.160963
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.007582
Quantitative Estimate Of Drug Likeness（Qed）
0.364