ITCMDBv1
IngredientID 5445

4,11(13)-amorphadien-12-oic acid; me ester

C16H24O2

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
5445
Core Entity Id
9243
Source Entity Count
1
Preferred Name
4,11(13)-amorphadien-12-oic acid; me ester
Name En
Pubchem Id
11139489
Smiles Canonical
CC1CCC(C2C1CCC(=C2)C)C(=C)C(=O)OC
Molecular Formula
C16H24O2
Molecular Weight
248.3660
Inchikey
AOBAHYLCIGMCHX-UNQGMJICSA-N
Inchi
InChI=1S/C16H24O2/c1-10-5-7-13-11(2)6-8-14(15(13)9-10)12(3)16(17)18-4/h9,11,13-15H,3,5-8H2,1-2,4H3/t11-,13+,14+,15+/m1/s1
Isomeric Smiles
C[C@@H]1CC[C@H]([C@@H]2[C@H]1CCC(=C2)C)C(=C)C(=O)OC
Cas Id
82869-24-7
Ob Score
23.4790
Mol Logp
3.7342
Num H Donors
0
Num H Acceptors
2
Num Rotatable Bonds
2
Drug Likeness
0.4230
Polar Surface Area
26.3000
Molecular Volume
226.7200
Alogp
4.1680

Names

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

Name
4,11(13)-amorphadien-12-oic acid; me ester
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
4,11(13)-amorphadien-12-oic acid; me ester
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
4,11(13)-amorphadien-12-oic acid; me ester
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Methyl 2-[(1R,4R,4As,8Ar)-4,7-Dimethyl-1,2,3,4,4A,5,6,8A-Octahydronaphthalen-1-Yl]Prop-2-Enoate
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Methyl 2-[(1r,4r,4as,8ar)-4,7-dimethyl-1,2,3,4,4a,5,6,8a-octahydronaphthalen-1-yl]prop-2-enoate
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Methyl 2-[(1r,4r,4as,8ar)-4,7-dimethyl-1,2,3,4,4a,5,6,8a-octahydronaphthalen-1-yl]prop-2-enoate
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
methyl 2-[(1R,4R,4aS,8aR)-4,7-dimethyl-1,2,3,4,4a,5,6,8a-octahydronaphthalen-1-yl]prop-2-enoate
Role
preferred
Source
TCMBank
Preferred
Yes
Name
methyl 2-[(1R,4R,4aS,8aR)-4,7-dimethyl-1,2,3,4,4a,5,6,8a-octahydronaphthalen-1-yl]prop-2-enoate
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
2-[(1R,4R,4aS,8aR)-4,7-dimethyl-1,2,3,4,4a,5,6,8a-octahydronaphthalen-1-yl]acrylic acid methyl ester
Role
alias
Source
TCMBank
Preferred
No
Name
2-[(1R,4R,4aS,8aR)-4,7-dimethyl-1,2,3,4,4a,5,6,8a-octahydronaphthalen-1-yl]prop-2-enoic acid methyl ester
Role
alias
Source
TCMBank
Preferred
No
Name
82869-24-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
82869-24-7
Role
alias
Source
HERB_v2
Preferred
No
Name
Methyl artemisinate
Role
alias
Source
HERB_v2
Preferred
No
Name
Methyl artemisinate
Role
alias
Source
itcmdb_public
Preferred
No
Name
Methyl Arteannuate
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Methylarteannuate
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
methyl arteannuate
Role
preferred
Source
TCMBank
Preferred
Yes
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
Name
methylarteannuate
Role
alias
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

Methyl 2-[(1R,4R,4As,8Ar)-4,7-Dimethyl-1,2,3,4,4A,5,6,8A-Octahydronaphthalen-1-Yl]Prop-2-Enoate2-[(1R,4R,4aS,8aR)-4,7-dimethyl-1,2,3,4,4a,5,6,8a-octahydronaphthalen-1-yl]acrylic acid methyl ester2-[(1R,4R,4aS,8aR)-4,7-dimethyl-1,2,3,4,4a,5,6,8a-octahydronaphthalen-1-yl]prop-2-enoic acid methyl ester82869-24-7Methyl artemisinateMethyl ArteannuateMethylarteannuate黄花蒿HUANG HUA HAOSweet Wormwood

Cross References

Trusted external identifiers retained for this final record.

Cas
82869-24-7
Herb
HBIN009802HBIN034905HBIN035098
Npass
NPC19197
Tcmid
1414024401
Tcmsp
MOL007432
Sym Map
SMIT02118SMIT08870
Tcm Id
27377947
Pub Chem
11139489
Tcmbank
TCMBANKIN023758TCMBANKIN036087TCMBANKIN032505TCMBANKIN038156
Etcm Ingredient
methyl 2-[(1R,4R,4aS,8aR)-4,7-dimethyl-1,2,3,4,4a,5,6,8a-octahydronaphthalen-1-yl]prop-2-enoateMethyl arteannuateMethylarteannuate
Itcmdb Generated
ITX-INGREDIENT-E0718530C875ITX-INGREDIENT-582E78C91CABITX-INGREDIENT-D710C41CD60CITX-INGREDIENT-E09EC8145C66

Attributes

Merged source attributes and domain-specific metadata.

Ic
3.79465
Jx
2.19281
Jy
2.23847
Bic
0.85092
Cic
0.37527
Phi
4.05828
Sic
0.91
Log D
4.168
Sc 0
18
Sc 1
19
Sc 2
27
Type
Other ingredients
Alog P
4.168
Chi 0
13.2841
Chi 1
8.54091
Chi 2
7.70907
In Ch I
InChI=1S/C16H24O2/c1-10-5-7-13-11(2)6-8-14(15(13)9-10)12(3)16(17)18-4/h9,11,13-15H,3,5-8H2,1-2,4H3/t11-,13+,14+,15+/m1/s1
Mol Wt
248.366
Pmi X
121.745
Cas Id
82869-24-7
Energy
25.84
Sc 3 C
7
Sc 3 P
36
Smiles
CC1CCC(C2C1CCC(=C2)C)C(=C)C(=O)OC
Zagreb
92
Chi 3 C
1.36077
Chi 3 P
6.67032
Chi V 0
11.7388
Chi V 1
6.98638
Chi V 2
5.97084
Kappa 1
14.41
Kappa 2
5.96982
Kappa 3
2.96296
Mol Log P
3.734200000000003
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
74.012
Chi 3 Ch
0
Dipole X
-2.74367
Dipole Y
3.90735
Dipole Z
-0.53411
Iac Mean
1.20091
In Ch Ikey
AOBAHYLCIGMCHX-UNQGMJICSA-N
Is Chiral
0
Ob Score
23.47923.4790218523.479022
Suppress
0
Tcm Name
黄花蒿
Admet Bbb
0.719
Chi V 3 C
0.9486
Chi V 3 P
4.86706
Es Sum D O
11.706
Es Sum T N
0
E Adj Equ
219.777
E Adj Mag
310.764
Hba Count
2
Hbd Count
0
Iac Total
50.4382
Jurs Rasa
0.90518
Jurs Rncg
0.26455
Jurs Rncs
4.59203
Jurs Rpcg
0.81208
Jurs Rpcs
5.29576
Jurs Rpsa
0.09481
Jurs Sasa
425.855
Jurs Tasa
385.476
Jurs Tpsa
40.3794
Num Atoms
18
Num Bonds
19
Num Rings
2
Shadow Xy
71.4401
Shadow Xz
42.7446
Shadow Yz
34.464
Shadow Nu
2.44483
Tcm Name2
HUANG HUA HAO
V Adj Equ
168.967
V Adj Mag
199.421
Mol2 Path
/TCM_database/2003_3d_all/5495.mol2/TCM_database/2007_3d_all/14147.mol2
Reference
2, 6602660
Chi V 3 Ch
0
Dipole Mag
4.8042
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
4.839
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
13.5395
Kappa 2 Am
5.39523
Kappa 3 Am
2.61333
Num Hdonors
0
Num Chains
5
Num Rings3
0
Num Rings4
0
Num Rings5
0
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
3.986
Es Sum Dds N
0
Es Sum Ds Ch
2.391
Es Sum Dss C
1.906
Es Sum S Ch3
5.995
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-273.211
Jurs Dpsa 3
31.6389
Jurs Fnsa 1
0.82077
Jurs Fnsa 2
-0.97959
Jurs Fnsa 3
-0.06265
Jurs Fpsa 1
0.17922
Jurs Fpsa 2
0.06355
Jurs Fpsa 3
0.01164
Jurs Pnsa 1
349.533
Jurs Pnsa 2
-417.16
Jurs Pnsa 3
-26.6792
Jurs Ppsa 1
76.3223
Jurs Ppsa 3
4.95968
Jurs Wnsa 1
148.85
Jurs Wnsa 2
-177.65
Jurs Wnsa 3
-11.3615
Jurs Wpsa 1
32.5022
Jurs Wpsa 3
2.1121
Num Pi Bonds
0
Tcm Name En
Sweet Wormwood
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
4.746
Es Sum Ss Nh2
0
Es Sum Sss Ch
2.261
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
4.168
Admet Ext Ppb
4.91368
Drug Likeness
0.423
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
1
Es Count Dss C
3
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
11
Organic Count
18
Rad Of Gyration
2.14174
Shadow Xyfrac
0.59896
Shadow Xzfrac
0.67887
Shadow Yzfrac
0.70643
Strain Energy
8.54
Es Count Ss Ch2
4
Es Count Ss Nh2
0
Es Count Sss Ch
4
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
248.178
Molecular Sasa
456.281
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
12.4071
Shadow Ylength
9.61328
Shadow Zlength
5.07482
Admet Bbb Level
0
Isomeric Smiles
C[C@@H]1CC[C@H]([C@@H]2[C@H]1CCC(=C2)C)C(=C)C(=O)OC
Molecular Savol
391.706
Molecule Weight
248.4
Num Atom Classes
18
Num Bridge Bonds
0
Num H Acceptors
2
Num Repeat Units
0
Admet Ext Cyp2 D6
0.67945
Admet Solubility
-5.049
Canonical Smiles
CC1CCC(C2C1CCC(=C2)C)C(=C)C(=O)OC
Minimized Energy
17.3
Molecular Weight
248.180
Molecular Volume
226.72
Molecular Weight
248.36
Molecule Formula
C16H24O2
Num Macro Chains
0
Molecular Formula
C16H24O2
Molecular Formula
C16H24O2
Molecular Formula
C16H24O2
Num Rotatable Bonds
2
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
18
Num Explicit Bonds
19
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
3
Molecular Polar Sasa
49.5212
Num Bridge Head Atoms
0
Num Chain Assemblies
3
Num Meso Stereo Atoms
0
Molecular Solubility
-3.998
Admet Ext Hepatotoxic
-9.3096
Admet Unknown Alog P98
0
Molecular Surface Area
279
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
0.108
Admet Ext Ppb Applicability#Md
9.99286
Fda Maximum Daily Dose (Fdamdd)
0.854
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
11.6134
Admet Ext Ppb Applicability#Mdpvalue
0.906284
Molecular Fractional Polar Surface Area
0.094
Admet Ext Hepatotoxic Applicability#Md
11.4004
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.006657
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.001607
Quantitative Estimate Of Drug Likeness（Qed）
0.423