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Herb: 2Ingredient: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 11491
- Core Entity Id
- 15940
- Source Entity Count
- 1
- Preferred Name
- Artabsin
- Name En
- Pubchem Id
- 442146
- Smiles Canonical
- CC1C2CCC(C3=CCC(=C3C2OC1=O)C)(C)O
- Molecular Formula
- C15H20O3
- Molecular Weight
- 248.3220
- Inchikey
- BXBCLQRTBGRRDB-MJVIGCOGSA-N
- Inchi
- InChI=1S/C15H20O3/c1-8-4-5-11-12(8)13-10(6-7-15(11,3)17)9(2)14(16)18-13/h5,9-10,13,17H,4,6-7H2,1-3H3/t9-,10-,13-,15-/m0/s1
- Isomeric Smiles
- C[C@H]1[C@@H]2CC[C@](C3=CCC(=C3[C@H]2OC1=O)C)(C)O
- Cas Id
- Ob Score
- Mol Logp
- 2.3555
- Num H Donors
- 1
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.6690
- Polar Surface Area
- 46.5300
- Molecular Volume
- 211.2800
- Alogp
- 2.2720
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Artabsin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Artabsin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Artabsin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
artabsin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(3S,3aS,6S,9bS)-6-hydroxy-3,6,9-trimethyl-3,3a,4,5,8,9b-hexahydroazuleno[4,5-b]furan-2-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(3S,3aS,6S,9bS)-6-hydroxy-3,6,9-trimethyl-3,3a,4,5,8,9b-hexahydroazuleno[4,5-b]furan-2-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(3S,3aS,6S,9bS)-6-hydroxy-3,6,9-trimethyl-3a,4,5,6,8,9b-hexahydroazuleno[4,5-b]furan-2(3H)-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(3S,3aS,6S,9bS)-6-hydroxy-3,6,9-trimethyl-3a,4,5,6,8,9b-hexahydroazuleno[4,5-b]furan-2(3H)-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
24399-20-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
24399-20-0
Role
alias
Source
HERB_v2
Preferred
No
Name
3a,4,5,6,8,9b-hexahydro-6-hydroxy-3,6,9-trimethyl-(3S-(3alpha,3aalpha,6beta,9bbeta))-azuleno(4,5-b)furan-2(3H)-one
Role
alias
Source
HERB_v2
Preferred
No
Name
3a,4,5,6,8,9b-hexahydro-6-hydroxy-3,6,9-trimethyl-(3S-(3alpha,3aalpha,6beta,9bbeta))-azuleno(4,5-b)furan-2(3H)-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
Artabsine
Role
alias
Source
itcmdb_public
Preferred
No
Name
Artabsine
Role
alias
Source
HERB_v2
Preferred
No
Name
Azuleno(4,5-b)furan-2(3H)-one, 3a,4,5,6,8,9b-hexahydro-6-hydroxy-3,6,9-trimethyl-, (3S-(3alpha,3aalpha,6beta,9bbeta))-
Role
alias
Source
HERB_v2
Preferred
No
Name
Azuleno(4,5-b)furan-2(3H)-one, 3a,4,5,6,8,9b-hexahydro-6-hydroxy-3,6,9-trimethyl-, (3S-(3alpha,3aalpha,6beta,9bbeta))-
Role
alias
Source
itcmdb_public
Preferred
No
Name
C09301
Role
alias
Source
HERB_v2
Preferred
No
Name
C09301
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:2848
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:2848
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID00179144
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID00179144
Role
alias
Source
itcmdb_public
Preferred
No
Name
中亚苦蒿
Role
TCM_name
Source
TCMBank
Preferred
No
Name
ZHONG YA KU HAO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Common Wormwood
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(3S,3aS,6S,9bS)-6-hydroxy-3,6,9-trimethyl-3,3a,4,5,8,9b-hexahydroazuleno[4,5-b]furan-2-one(3S,3aS,6S,9bS)-6-hydroxy-3,6,9-trimethyl-3a,4,5,6,8,9b-hexahydroazuleno[4,5-b]furan-2(3H)-one24399-20-03a,4,5,6,8,9b-hexahydro-6-hydroxy-3,6,9-trimethyl-(3S-(3alpha,3aalpha,6beta,9bbeta))-azuleno(4,5-b)furan-2(3H)-oneArtabsineAzuleno(4,5-b)furan-2(3H)-one, 3a,4,5,6,8,9b-hexahydro-6-hydroxy-3,6,9-trimethyl-, (3S-(3alpha,3aalpha,6beta,9bbeta))-C09301CHEBI:2848DTXSID00179144中亚苦蒿ZHONG YA KU HAOCommon Wormwood
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN016922
Npass
NPC93335
Tcmid
1779
Tcm Id
216806625
Pub Chem
442146
Tcmbank
TCMBANKIN027506TCMBANKIN055156
Etcm Ingredient
Artabsin
Itcmdb Generated
ITX-INGREDIENT-A259D9E47496ITX-INGREDIENT-03E4104F1220
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.79465
Jx
2.03657
Jy
2.09832
Bic
0.83886
Cic
0.37527
Phi
2.54595
Sic
0.91
Log D
2.272
Sc 0
18
Sc 1
20
Sc 2
32
Alog P
2.272
Chi 0
13.077
Chi 1
8.41552
Chi 2
8.66554
In Ch I
InChI=1S/C15H20O3/c1-8-4-5-11-12(8)13-10(6-7-15(11,3)17)9(2)14(16)18-13/h5,9-10,13,17H,4,6-7H2,1-3H3/t9-,10-,13-,15-/m0/s1
Mol Wt
248.322
Pmi X
116.718
Energy
41.88
Sc 3 C
11
Sc 3 P
45
Smiles
CC1C2CCC(C3=CCC(=C3C2OC1=O)C)(C)O
Zagreb
104
Chi 3 C
2.21545
Chi 3 P
7.44166
Chi V 0
11.1944
Chi V 1
6.7512
Chi V 2
6.13847
Kappa 1
13.005
Kappa 2
4.25
Kappa 3
1.89629
Mol Log P
2.355500000000001
Sc 3 Ch
0
Alog P Mr
69.573
Chi 3 Ch
0
Dipole X
2.42381
Dipole Y
3.32325
Dipole Z
-0.56306
Iac Mean
1.3059
In Ch Ikey
BXBCLQRTBGRRDB-MJVIGCOGSA-N
Is Chiral
0
Tcm Name
中亚苦蒿
Admet Bbb
-0.196
Chi V 3 C
1.26576
Chi V 3 P
4.83756
Es Sum D O
11.782
Es Sum T N
0
E Adj Equ
253.724
E Adj Mag
384
Hba Count
2
Hbd Count
0
Iac Total
49.6244
Jurs Rasa
0.75579
Jurs Rncg
0.29024
Jurs Rncs
10.3869
Jurs Rpcg
0.53185
Jurs Rpcs
3.98216
Jurs Rpsa
0.2442
Jurs Sasa
403.609
Jurs Tasa
305.048
Jurs Tpsa
98.5615
Num Atoms
18
Num Bonds
20
Num Rings
3
Shadow Xy
66.3707
Shadow Xz
37.1952
Shadow Yz
32.4702
Shadow Nu
2.00619
Tcm Name2
ZHONG YA KU HAO
V Adj Equ
174.706
V Adj Mag
212.877
Mol2 Path
/TCM_database/2003_3d_all/632.mol2
Reference
6, 658
Chi V 3 Ch
0
Dipole Mag
4.15162
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
10.606
Es Sum Ss O
5.586
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
12.1217
Kappa 2 Am
3.78059
Kappa 3 Am
1.64525
Num Hdonors
1
Num Chains
5
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
2.101
Es Sum Dss C
3.247
Es Sum S Ch3
5.903
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-336.948
Jurs Dpsa 3
43.0821
Jurs Fnsa 1
0.91741
Jurs Fnsa 2
-1.21833
Jurs Fnsa 3
-0.09853
Jurs Fpsa 1
0.08258
Jurs Fpsa 2
0.04109
Jurs Fpsa 3
0.00821
Jurs Pnsa 1
370.279
Jurs Pnsa 2
-491.728
Jurs Pnsa 3
-39.7656
Jurs Ppsa 1
33.3306
Jurs Ppsa 3
3.31653
Jurs Wnsa 1
149.448
Jurs Wnsa 2
-198.466
Jurs Wnsa 3
-16.0498
Jurs Wpsa 1
13.4525
Jurs Wpsa 3
1.33858
Num Pi Bonds
0
Tcm Name En
Common Wormwood
Admet Psa 2 D
47.046
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
1
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
2.423
Es Sum Ss Nh2
0
Es Sum Sss Ch
0.04
Es Sum Sss Nh
0
Es Sum Ssss C
-0.775
Es Sum Ssss N
0
Nplus O Count
3
Num H Donors
1
Admet Alog P98
2.272
Admet Ext Ppb
-1.41609
Drug Likeness
0.669
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
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
3
Num Fragments
1
Num Hydrogens
20
Num Ring Bonds
15
Organic Count
18
Rad Of Gyration
2.26317
Shadow Xyfrac
0.69483
Shadow Xzfrac
0.66946
Shadow Yzfrac
0.68196
Strain Energy
8.75
Es Count Ss Ch2
3
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
248.141
Molecular Sasa
413.807
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
10.5576
Shadow Ylength
9.04752
Shadow Zlength
5.26252
Admet Bbb Level
2
Isomeric Smiles
C[C@H]1[C@@H]2CC[C@](C3=CCC(=C3[C@H]2OC1=O)C)(C)O
Molecular Savol
357.141
Num Atom Classes
18
Num Bridge Bonds
0
Num H Acceptors
3
Num Repeat Units
0
Admet Ext Cyp2 D6
-5.31028
Admet Solubility
-3.433
Canonical Smiles
CC1C2CCC(C3=CCC(=C3C2OC1=O)C)(C)O
Herb Alias Names
Artabsine24399-20-0(3S,3aS,6S,9bS)-6-hydroxy-3,6,9-trimethyl-3,3a,4,5,8,9b-hexahydroazuleno[4,5-b]furan-2-oneAzuleno(4,5-b)furan-2(3H)-one, 3a,4,5,6,8,9b-hexahydro-6-hydroxy-3,6,9-trimethyl-, (3S-(3alpha,3aalpha,6beta,9bbeta))-(3S,3aS,6S,9bS)-6-hydroxy-3,6,9-trimethyl-3a,4,5,6,8,9b-hexahydroazuleno[4,5-b]furan-2(3H)-one3a,4,5,6,8,9b-hexahydro-6-hydroxy-3,6,9-trimethyl-(3S-(3alpha,3aalpha,6beta,9bbeta))-azuleno(4,5-b)furan-2(3H)-oneC09301CHEBI:2848DTXSID00179144
Minimized Energy
33.13
Molecular Weight
248.140
Molecular Volume
211.28
Molecular Weight
248.32 g/mol
Num Macro Chains
0
Molecular Formula
C15H20O3
Molecular Formula
C15H20O3
Molecular Formula
C15H20O3
Num Rotatable Bonds
0
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
18
Num Explicit Bonds
20
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
0
Molecular Polar Sasa
85.0228
Num Bridge Head Atoms
0
Num Chain Assemblies
4
Num Meso Stereo Atoms
0
Molecular Solubility
-2.235
Admet Ext Hepatotoxic
-5.77393
Admet Unknown Alog P98
0
Molecular Surface Area
256.25
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
3
Molecular Polar Surface Area
46.53
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.205
Admet Ext Ppb Applicability#Md
13.2333
Fda Maximum Daily Dose (Fdamdd)
0.842
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
9.32291
Admet Ext Ppb Applicability#Mdpvalue
0.002449
Molecular Fractional Polar Surface Area
0.181
Admet Ext Hepatotoxic Applicability#Md
10.3247
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.279983
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.042285
Quantitative Estimate Of Drug Likeness（Qed）
0.669