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Herb: 4Ingredient: 1Links: 4
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 13595
- Core Entity Id
- 18282
- Source Entity Count
- 1
- Preferred Name
- Canin
- Name En
- Pubchem Id
- 442175
- Smiles Canonical
- CC1(CCC2C(C3C14C(O4)C5C3(O5)C)OC(=O)C2=C)O
- Molecular Formula
- C15H18O5
- Molecular Weight
- 278.3040
- Inchikey
- KXLUWEYBZBGJRZ-POEOZHCLSA-N
- Inchi
- InChI=1S/C15H18O5/c1-6-7-4-5-13(2,17)15-9(8(7)18-12(6)16)14(3)10(19-14)11(15)20-15/h7-11,17H,1,4-5H2,2-3H3/t7-,8-,9-,10+,11-,13+,14-,15+/m0/s1
- Isomeric Smiles
- C[C@]1(CC[C@@H]2[C@@H]([C@@H]3[C@@]14[C@@H](O4)[C@@H]5[C@]3(O5)C)OC(=O)C2=C)O
- Cas Id
- 24959-84-0
- Ob Score
- 77.4070
- Mol Logp
- 0.5539
- Num H Donors
- 1
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.3980
- Polar Surface Area
- 71.5900
- Molecular Volume
- 223.6300
- Alogp
- 0.2660
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Canin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Canin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Canin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Canin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Canin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Chrysartemin a
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Chrysartemin a
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
chrysartemin a
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(1R,2R,5S,9S,10S,11S,13R,14S)-2-hydroxy-2,11-dimethyl-6-methylidene-8,12,15-trioxapentacyclo[8.5.0.01,14.05,9.011,13]pentadecan-7-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1R,2R,5S,9S,10S,11S,13R,14S)-2-hydroxy-2,11-dimethyl-6-methylidene-8,12,15-trioxapentacyclo[8.5.0.01,14.05,9.011,13]pentadecan-7-one
Role
alias
Source
HERB_v2
Preferred
No
Name
24959-84-0
Role
alias
Source
TCMBank
Preferred
No
Name
24959-84-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
24959-84-0
Role
alias
Source
HERB_v2
Preferred
No
Name
4H-Bisoxireno(1,8a:2,3)azuleno(4,5-b)furan-2(3H)-one, octahydro-6-hydroxy-6,8a-dimethyl-3-methylene-
Role
alias
Source
TCMBank
Preferred
No
Name
4H-Bisoxireno(1,8a:2,3)azuleno(4,5-b)furan-2(3H)-one, octahydro-6-hydroxy-6,8a-dimethyl-3-methylene-, (3aS-(3aalpha,6alpha,6aS*,7abeta,7bbeta,8abeta,8balpha,8cbeta))-
Role
alias
Source
itcmdb_public
Preferred
No
Name
4H-Bisoxireno(1,8a:2,3)azuleno(4,5-b)furan-2(3H)-one, octahydro-6-hydroxy-6,8a-dimethyl-3-methylene-, (3aS-(3aalpha,6alpha,6aS*,7abeta,7bbeta,8abeta,8balpha,8cbeta))-
Role
alias
Source
TCMBank
Preferred
No
Name
4H-Bisoxireno(1,8a:2,3)azuleno(4,5-b)furan-2(3H)-one, octahydro-6-hydroxy-6,8a-dimethyl-3-methylene-, (3aS-(3aalpha,6alpha,6aS*,7abeta,7bbeta,8abeta,8balpha,8cbeta))-
Role
alias
Source
HERB_v2
Preferred
No
Name
AC1L9CDT
Role
alias
Source
TCMBank
Preferred
No
Name
C09354
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:3356
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:3356
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:3356
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL271164
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL271164
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL271164
Role
alias
Source
TCMBank
Preferred
No
Name
Canin (Chrysartemin A)
Role
alias
Source
HERB_v2
Preferred
No
Name
Canin (Chrysartemin A)
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID70947832
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID70947832
Role
alias
Source
HERB_v2
Preferred
No
Name
NS00094041
Role
alias
Source
itcmdb_public
Preferred
No
Name
NS00094041
Role
alias
Source
HERB_v2
Preferred
No
Name
Octahydro-6-hydroxy-6,8a-dimethyl-3-methylene-4H-bisoxireno(1,8a:2,3)azuleno(4,5-b)furan-2(3H)-one (3aS-(3aalpha,6alpha,6aS*,7abeta,7bbeta,8abeta,8balpha,8cbeta))-
Role
alias
Source
HERB_v2
Preferred
No
Name
Octahydro-6-hydroxy-6,8a-dimethyl-3-methylene-4H-bisoxireno(1,8a:2,3)azuleno(4,5-b)furan-2(3H)-one (3aS-(3aalpha,6alpha,6aS*,7abeta,7bbeta,8abeta,8balpha,8cbeta))-
Role
alias
Source
TCMBank
Preferred
No
Name
Octahydro-6-hydroxy-6,8a-dimethyl-3-methylene-4H-bisoxireno(1,8a:2,3)azuleno(4,5-b)furan-2(3H)-one (3aS-(3aalpha,6alpha,6aS*,7abeta,7bbeta,8abeta,8balpha,8cbeta))-
Role
alias
Source
itcmdb_public
Preferred
No
Name
canin
Role
alias
Source
TCMBank
Preferred
No
Name
雏艾菊
Role
TCM_name
Source
TCMBank
Preferred
No
Name
CHU AI JU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Feverfew
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Artecanin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
artecanin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(1S,2R,5S,9S,10S,11R,13S,14R)-2-hydroxy-2,11-dimethyl-6-methylidene-8,12,15-trioxapentacyclo[8.5.0.01,14.05,9.011,13]pentadecan-7-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
29431-84-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
7U3EQ7150L
Role
alias
Source
itcmdb_public
Preferred
No
Name
ARTECANIN, (+)-
Role
alias
Source
HERB_v2
Preferred
No
Name
C09302
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:2849
Role
alias
Source
itcmdb_public
Preferred
No
Name
Chrysartemin B
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-7U3EQ7150L
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
Chrysartemin a(1R,2R,5S,9S,10S,11S,13R,14S)-2-hydroxy-2,11-dimethyl-6-methylidene-8,12,15-trioxapentacyclo[8.5.0.01,14.05,9.011,13]pentadecan-7-one24959-84-04H-Bisoxireno(1,8a:2,3)azuleno(4,5-b)furan-2(3H)-one, octahydro-6-hydroxy-6,8a-dimethyl-3-methylene-4H-Bisoxireno(1,8a:2,3)azuleno(4,5-b)furan-2(3H)-one, octahydro-6-hydroxy-6,8a-dimethyl-3-methylene-, (3aS-(3aalpha,6alpha,6aS*,7abeta,7bbeta,8abeta,8balpha,8cbeta))-AC1L9CDTC09354CHEBI:3356CHEMBL271164Canin (Chrysartemin A)DTXSID70947832NS00094041Octahydro-6-hydroxy-6,8a-dimethyl-3-methylene-4H-bisoxireno(1,8a:2,3)azuleno(4,5-b)furan-2(3H)-one (3aS-(3aalpha,6alpha,6aS*,7abeta,7bbeta,8abeta,8balpha,8cbeta))-雏艾菊CHU AI JUFeverfewArtecanin(1S,2R,5S,9S,10S,11R,13S,14R)-2-hydroxy-2,11-dimethyl-6-methylidene-8,12,15-trioxapentacyclo[8.5.0.01,14.05,9.011,13]pentadecan-7-one29431-84-37U3EQ7150LARTECANIN, (+)-C09302CHEBI:2849Chrysartemin BUNII-7U3EQ7150L
Cross References
Trusted external identifiers retained for this final record.
Cas
24959-84-0
Herb
HBIN019548HBIN020443HBIN016939
Npass
NPC45125NPC75305
Tcmid
307630629
Tcmsp
MOL003206
Sym Map
SMIT05322SMIT14567
Tcm Id
5734
Pub Chem
442175442147
Tcmbank
TCMBANKIN018309TCMBANKIN021326TCMBANKIN055328TCMBANKIN026808
Etcm Ingredient
Canin
Itcmdb Generated
ITX-INGREDIENT-64824D21E14BITX-INGREDIENT-3A9B44778DEE
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.50869
Jx
1.60769
Jy
1.69196
Bic
0.74646
Cic
0.81323
Phi
1.72166
Sic
0.81183
Log D
0.266
Sc 0
20
Sc 1
24
Sc 2
44
Alog P
0.266
Chi 0
14.077
Chi 1
9.32797
Chi 2
10.4675
In Ch I
InChI=1S/C15H18O5/c1-6-7-4-5-13(2,17)15-9(8(7)18-12(6)16)14(3)10(19-14)11(15)20-15/h7-11,17H,1,4-5H2,2-3H3/t7-,8-,9-,10+,11-,13+,14-,15+/m0/s1
Mol Wt
278.304
Pmi X
138.148
Cas Id
24959-84-0
Energy
147.89
Sc 3 C
19
Sc 3 P
67
Smiles
CC1(CCC2C(C3C14C(O4)C5C3(O5)C)OC(=O)C2=C)O
Zagreb
136
Chi 3 C
3.07453
Chi 3 P
9.30644
Chi V 0
11.5883
Chi V 1
7.30594
Chi V 2
7.3457
Kappa 1
12.5347
Kappa 2
3.17975
Kappa 3
1.22699
Mol Log P
0.5538999999999998
Sc 3 Ch
2
Version
v1,v2
Alog P Mr
66.242
Chi 3 Ch
0.40824
Dipole X
-3.15832
Dipole Y
-1.85266
Dipole Z
2.59697
Iac Mean
1.42498
In Ch Ikey
KXLUWEYBZBGJRZ-POEOZHCLSA-N
Is Chiral
0
Ob Score
77.406957977.40695877.407
Suppress
1
Tcm Name
雏艾菊
Admet Bbb
-1.099
Chi V 3 C
1.82495
Chi V 3 P
6.15678
Es Sum D O
11.879
Es Sum T N
0
E Adj Equ
355.247
E Adj Mag
568.43
Hba Count
4
Hbd Count
0
Iac Total
54.1496
Jurs Rasa
0.63944
Jurs Rncg
0.20425
Jurs Rncs
7.00326
Jurs Rpcg
0.27971
Jurs Rpcs
2.70235
Jurs Rpsa
0.36055
Jurs Sasa
411.33
Jurs Tasa
263.022
Jurs Tpsa
148.308
Num Atoms
20
Num Bonds
24
Num Rings
5
Shadow Xy
65.592
Shadow Xz
38.53
Shadow Yz
37.6
Shadow Nu
1.75394
Tcm Name2
CHU AI JU
V Adj Equ
211.744
V Adj Mag
268.078
Mol2 Path
/TCM_database/2003_3d_all/1137.mol2
Reference
658
Chi V 3 Ch
0.2357
Dipole Mag
4.48905
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
10.934
Es Sum Ss O
17.379
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
11.8607
Kappa 2 Am
2.90314
Kappa 3 Am
1.10169
Num Hdonors
1
Num Chains
5
Num Rings3
2
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
3.883
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
0.231
Es Sum S Ch3
3.895
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-255.304
Jurs Dpsa 3
63.8836
Jurs Fnsa 1
0.81033
Jurs Fnsa 2
-1.53544
Jurs Fnsa 3
-0.13336
Jurs Fpsa 1
0.18966
Jurs Fpsa 2
0.1957
Jurs Fpsa 3
0.02195
Jurs Pnsa 1
333.317
Jurs Pnsa 2
-631.571
Jurs Pnsa 3
-54.854
Jurs Ppsa 1
78.013
Jurs Ppsa 3
9.0296
Jurs Wnsa 1
137.103
Jurs Wnsa 2
-259.784
Jurs Wnsa 3
-22.5631
Jurs Wpsa 1
32.0891
Jurs Wpsa 3
3.71415
Num Pi Bonds
0
Tcm Name En
Feverfew
Admet Psa 2 D
64.906
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
1
Es Count Ss O
3
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
1.302
Es Sum Ss Nh2
0
Es Sum Sss Ch
-0.423
Es Sum Sss Nh
0
Es Sum Ssss C
-1.835
Es Sum Ssss N
0
Nplus O Count
5
Num H Donors
1
Admet Alog P98
0.267
Admet Ext Ppb
-1.97183
Drug Likeness
0.398
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
2
Es Count S Ch3
2
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
5
Num Fragments
1
Num Hydrogens
18
Num Ring Bonds
19
Organic Count
20
Rad Of Gyration
2.43178
Shadow Xyfrac
0.69128
Shadow Xzfrac
0.64967
Shadow Yzfrac
0.69503
Strain Energy
14.29
Es Count Ss Ch2
2
Es Count Ss Nh2
0
Es Count Sss Ch
5
Es Count Sss Nh
0
Es Count Ssss C
3
Es Count Ssss N
0
Molecular Mass
278.115
Molecular Sasa
376.891
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
10.199
Shadow Ylength
9.30328
Shadow Zlength
5.81492
Admet Bbb Level
3
Isomeric Smiles
C[C@]1(CC[C@@H]2[C@@H]([C@@H]3[C@@]14[C@@H](O4)[C@@H]5[C@]3(O5)C)OC(=O)C2=C)O
Molecular Savol
326.706
Molecule Weight
278.33
Num Atom Classes
20
Num Bridge Bonds
0
Num H Acceptors
5
Num Repeat Units
0
Admet Ext Cyp2 D6
-5.90523
Admet Solubility
-2.489
Canonical Smiles
CC1(CCC2C(C3C14C(O4)C5C3(O5)C)OC(=O)C2=C)O
Herb Alias Names
24959-84-0CHEBI:3356(1R,2R,5S,9S,10S,11S,13R,14S)-2-hydroxy-2,11-dimethyl-6-methylidene-8,12,15-trioxapentacyclo[8.5.0.01,14.05,9.011,13]pentadecan-7-oneCHEMBL271164Canin (Chrysartemin A)DTXSID709478324H-Bisoxireno(1,8a:2,3)azuleno(4,5-b)furan-2(3H)-one, octahydro-6-hydroxy-6,8a-dimethyl-3-methylene-, (3aS-(3aalpha,6alpha,6aS*,7abeta,7bbeta,8abeta,8balpha,8cbeta))-Octahydro-6-hydroxy-6,8a-dimethyl-3-methylene-4H-bisoxireno(1,8a:2,3)azuleno(4,5-b)furan-2(3H)-one (3aS-(3aalpha,6alpha,6aS*,7abeta,7bbeta,8abeta,8balpha,8cbeta))-NS00094041
Minimized Energy
133.6
Molecular Weight
278.120
Molecular Volume
223.63
Molecular Weight
278.3
Molecule Formula
C15H18O5
Num Macro Chains
0
Molecular Formula
C15H18O5
Molecular Formula
C15H18O5
Molecular Formula
C15H18O5
Num Rotatable Bonds
0
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
20
Num Explicit Bonds
24
Num Negative Atoms
0
Num Positive Atoms
0
Link Ingredient Id
5322.0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
0
Molecular Polar Sasa
97.0842
Num Bridge Head Atoms
0
Num Chain Assemblies
4
Num Meso Stereo Atoms
0
Molecular Solubility
-1.312
Admet Ext Hepatotoxic
-2.68519
Admet Unknown Alog P98
0
Molecular Surface Area
254.51
Num Explicit Hydrogens
0
Num H Donors Lipinski
1
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
3
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
5
Molecular Polar Surface Area
71.59
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.257
Admet Ext Ppb Applicability#Md
11.6756
Fda Maximum Daily Dose (Fdamdd)
0.747
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
8.46379
Admet Ext Ppb Applicability#Mdpvalue
0.183044
Molecular Fractional Polar Surface Area
0.281
Admet Ext Hepatotoxic Applicability#Md
11.4188
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.60138
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.001504
Quantitative Estimate Of Drug Likeness（Qed）
0.398