ITCMDBv1
IngredientID 11503

Arteannuin b

C15H20O3

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Herb: 1Ingredient: 1Target: 10Links: 11
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
11503
Core Entity Id
15954
Source Entity Count
1
Preferred Name
Arteannuin b
Name En
Pubchem Id
6543478
Smiles Canonical
CC1CCC2C(=C)C(=O)OC23C1CCC4(C3O4)C
Molecular Formula
C15H20O3
Molecular Weight
248.3220
Inchikey
QWQSMEDUZQDVLA-KPHNHPKPSA-N
Inchi
InChI=1S/C15H20O3/c1-8-4-5-11-9(2)12(16)17-15(11)10(8)6-7-14(3)13(15)18-14/h8,10-11,13H,2,4-7H2,1,3H3/t8-,10+,11+,13-,14-,15-/m1/s1
Isomeric Smiles
C[C@@H]1CC[C@H]2C(=C)C(=O)O[C@]23[C@H]1CC[C@@]4([C@H]3O4)C
Cas Id
Ob Score
Mol Logp
2.4518
Num H Donors
0
Num H Acceptors
3
Num Rotatable Bonds
0
Drug Likeness
0.3750
Polar Surface Area
38.8300
Molecular Volume
212.3100
Alogp
2.4800

Names

Preferred names, aliases, and source labels retained in the final schema.

Name
Arteannuin B
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Arteannuin b
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Arteannuin b
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
arteannuin b
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(1R,5S,8R,9S,12R,14R)-8,12-dimethyl-4-methylidene-2,13-dioxatetracyclo(7.5.0.01,5.012,14)tetradecan-3-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1R,5S,8R,9S,12R,14R)-8,12-dimethyl-4-methylidene-2,13-dioxatetracyclo[7.5.0.01,5.012,14]tetradecan-3-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(1aR,1bR,4aS,7R,7aS,9aR)-7,9a-Dimethyl-4-methylenedecahydro-3H-oxireno[2',3':7,8]naphtho[8a,1-b]furan-3-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1aR,1bR,4aS,7R,7aS,9aR)-7,9a-Dimethyl-4-methylenedecahydro-3H-oxireno[2',3':7,8]naphtho[8a,1-b]furan-3-one
Role
alias
Source
HERB_v2
Preferred
No
Name
3H-Oxireno(7,8)naphtho(8a,1-b)furan-3-one, decahydro-7,9a-dimethyl-4-methylene-, (1aR-(1aalpha,1bR*,4abeta,7beta,7abeta,9aalpha))-
Role
alias
Source
itcmdb_public
Preferred
No
Name
3H-Oxireno(7,8)naphtho(8a,1-b)furan-3-one, decahydro-7,9a-dimethyl-4-methylene-, (1aR-(1aalpha,1bR*,4abeta,7beta,7abeta,9aalpha))-
Role
alias
Source
HERB_v2
Preferred
No
Name
50906-56-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
50906-56-4
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL515516
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL515516
Role
alias
Source
itcmdb_public
Preferred
No
Name
HMS2205O03
Role
alias
Source
HERB_v2
Preferred
No
Name
HMS2205O03
Role
alias
Source
itcmdb_public
Preferred
No
Name
MLS002473311
Role
alias
Source
itcmdb_public
Preferred
No
Name
MLS002473311
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL23843641
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL23843641
Role
alias
Source
itcmdb_public
Preferred
No
Name
黄花蒿
Role
TCM_name
Source
TCMBank
Preferred
No
Name
HUANG HUA HAO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Sweet Wormwood
Role
TCM_name_en
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

(1R,5S,8R,9S,12R,14R)-8,12-dimethyl-4-methylidene-2,13-dioxatetracyclo(7.5.0.01,5.012,14)tetradecan-3-one(1R,5S,8R,9S,12R,14R)-8,12-dimethyl-4-methylidene-2,13-dioxatetracyclo[7.5.0.01,5.012,14]tetradecan-3-one(1aR,1bR,4aS,7R,7aS,9aR)-7,9a-Dimethyl-4-methylenedecahydro-3H-oxireno[2',3':7,8]naphtho[8a,1-b]furan-3-one3H-Oxireno(7,8)naphtho(8a,1-b)furan-3-one, decahydro-7,9a-dimethyl-4-methylene-, (1aR-(1aalpha,1bR*,4abeta,7beta,7abeta,9aalpha))-50906-56-4CHEMBL515516HMS2205O03MLS002473311SCHEMBL23843641黄花蒿HUANG HUA HAOSweet Wormwood

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN016934
Npass
NPC66581
Tcmid
1785
Tcm Id
21681
Pub Chem
6543478
Tcmbank
TCMBANKIN021822TCMBANKIN051949
Etcm Ingredient
Arteannuin B
Itcmdb Generated
ITX-INGREDIENT-A9722220AE92ITX-INGREDIENT-98D8547E0023

Attributes

Merged source attributes and domain-specific metadata.

Ic
3.68354
Jx
1.78108
Jy
1.85113
Bic
0.8143
Cic
0.48638
Phi
1.90988
Sic
0.88335
Log D
2.48
Sc 0
18
Sc 1
21
Sc 2
36
Alog P
2.48
Chi 0
12.7067
Chi 1
8.48865
Chi 2
8.86993
In Ch I
InChI=1S/C15H20O3/c1-8-4-5-11-9(2)12(16)17-15(11)10(8)6-7-14(3)13(15)18-14/h8,10-11,13H,2,4-7H2,1,3H3/t8-,10+,11+,13-,14-,15-/m1/s1
Mol Wt
248.3219999999999
Pmi X
145.084
Energy
109.71
Sc 3 C
14
Sc 3 P
54
Smiles
CC1CCC2C(=C)C(=O)OC23C1CCC4(C3O4)C
Zagreb
114
Chi 3 C
2.25398
Chi 3 P
8.03102
Chi V 0
11.0697
Chi V 1
7.0881
Chi V 2
6.83125
Kappa 1
11.7959
Kappa 2
3.35802
Kappa 3
1.31687
Mol Log P
2.4518
Sc 3 Ch
1
Alog P Mr
65.73
Chi 3 Ch
0.20412
Dipole X
0.61534
Dipole Y
0.90439
Dipole Z
1.74027
Iac Mean
1.3059
In Ch Ikey
QWQSMEDUZQDVLA-KPHNHPKPSA-N
Is Chiral
0
Tcm Name
黄花蒿
Admet Bbb
0.056
Chi V 3 C
1.50826
Chi V 3 P
5.80216
Es Sum D O
11.987
Es Sum T N
0
E Adj Equ
283.15
E Adj Mag
444.235
Hba Count
3
Hbd Count
0
Iac Total
49.6244
Jurs Rasa
0.81492
Jurs Rncg
0.27662
Jurs Rncs
3.3789
Jurs Rpcg
0.43504
Jurs Rpcs
2.10151
Jurs Rpsa
0.18507
Jurs Sasa
398.927
Jurs Tasa
325.094
Jurs Tpsa
73.8326
Num Atoms
18
Num Bonds
21
Num Rings
4
Shadow Xy
61.6202
Shadow Xz
40.0005
Shadow Yz
37.7345
Shadow Nu
1.72375
Tcm Name2
HUANG HUA HAO
V Adj Equ
180.281
V Adj Mag
226.477
Mol2 Path
/TCM_database/2003_3d_all/636.mol2
Reference
2, 660
Chi V 3 Ch
0.11785
Dipole Mag
2.05551
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
11.861
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
11.1814
Kappa 2 Am
3.07456
Kappa 3 Am
1.18409
Num Hdonors
0
Num Chains
4
Num Rings3
1
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
3.975
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
0.505
Es Sum S Ch3
4.454
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-338.062
Jurs Dpsa 3
38.4745
Jurs Fnsa 1
0.92371
Jurs Fnsa 2
-1.21258
Jurs Fnsa 3
-0.08753
Jurs Fpsa 1
0.07628
Jurs Fpsa 2
0.05067
Jurs Fpsa 3
0.00891
Jurs Pnsa 1
368.495
Jurs Pnsa 2
-483.73
Jurs Pnsa 3
-34.9163
Jurs Ppsa 1
30.4323
Jurs Ppsa 3
3.55828
Jurs Wnsa 1
147.002
Jurs Wnsa 2
-192.973
Jurs Wnsa 3
-13.929
Jurs Wpsa 1
12.1403
Jurs Wpsa 3
1.41949
Num Pi Bonds
0
Tcm Name En
Sweet Wormwood
Admet Psa 2 D
35.16
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
2
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
4.421
Es Sum Ss Nh2
0
Es Sum Sss Ch
1.38
Es Sum Sss Nh
0
Es Sum Ssss C
-0.422
Es Sum Ssss N
0
Nplus O Count
3
Num H Donors
0
Admet Alog P98
2.48
Admet Ext Ppb
-2.0174
Drug Likeness
0.375
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
3
Num Fragments
1
Num Hydrogens
20
Num Ring Bonds
17
Organic Count
18
Rad Of Gyration
2.15887
Shadow Xyfrac
0.65972
Shadow Xzfrac
0.73821
Shadow Yzfrac
0.69387
Strain Energy
20.64
Es Count Ss Ch2
4
Es Count Ss Nh2
0
Es Count Sss Ch
4
Es Count Sss Nh
0
Es Count Ssss C
2
Es Count Ssss N
0
Molecular Mass
248.141
Molecular Sasa
390.712
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
9.64703
Shadow Ylength
9.68202
Shadow Zlength
5.61681
Admet Bbb Level
1
Isomeric Smiles
C[C@@H]1CC[C@H]2C(=C)C(=O)O[C@]23[C@H]1CC[C@@]4([C@H]3O4)C
Molecular Savol
336.309
Num Atom Classes
18
Num Bridge Bonds
0
Num H Acceptors
3
Num Repeat Units
0
Admet Ext Cyp2 D6
-6.07694
Admet Solubility
-4.395
Canonical Smiles
CC1CCC2C(=C)C(=O)OC23C1CCC4(C3O4)C
Herb Alias Names
50906-56-4(1R,5S,8R,9S,12R,14R)-8,12-dimethyl-4-methylidene-2,13-dioxatetracyclo[7.5.0.01,5.012,14]tetradecan-3-one(1aR,1bR,4aS,7R,7aS,9aR)-7,9a-Dimethyl-4-methylenedecahydro-3H-oxireno[2',3':7,8]naphtho[8a,1-b]furan-3-one3H-Oxireno(7,8)naphtho(8a,1-b)furan-3-one, decahydro-7,9a-dimethyl-4-methylene-, (1aR-(1aalpha,1bR*,4abeta,7beta,7abeta,9aalpha))-(1R,5S,8R,9S,12R,14R)-8,12-dimethyl-4-methylidene-2,13-dioxatetracyclo(7.5.0.01,5.012,14)tetradecan-3-oneMLS002473311CHEMBL515516SCHEMBL23843641HMS2205O03
Minimized Energy
89.07
Molecular Weight
248.140
Molecular Volume
212.31
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
21
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
0
Molecular Polar Sasa
55.5519
Num Bridge Head Atoms
0
Num Chain Assemblies
4
Num Meso Stereo Atoms
0
Molecular Solubility
-2.749
Admet Ext Hepatotoxic
-4.8957
Admet Unknown Alog P98
0
Molecular Surface Area
243.46
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
3
Molecular Polar Surface Area
38.83
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.142
Admet Ext Ppb Applicability#Md
11.5111
Fda Maximum Daily Dose (Fdamdd)
0.878
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
9.06189
Admet Ext Ppb Applicability#Mdpvalue
0.24375
Molecular Fractional Polar Surface Area
0.159
Admet Ext Hepatotoxic Applicability#Md
11.7037
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.368312
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.000523
Quantitative Estimate Of Drug Likeness（Qed）
0.375