ITCMDBv1
IngredientID 2666

(2s)-2-[(1r,4r,4as,8as)-4,7-dimethyl-1,2,3,4,4a,5,6,8a-octahydronaphthalen-1-yl]propionic acid

C15H24O2

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Herb: 1Ingredient: 1Target: 18Links: 25
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
2666
Core Entity Id
6151
Source Entity Count
1
Preferred Name
(2s)-2-[(1r,4r,4as,8as)-4,7-dimethyl-1,2,3,4,4a,5,6,8a-octahydronaphthalen-1-yl]propionic acid
Name En
Pubchem Id
5325616
Smiles Canonical
CC1CCC(C2C1CCC(=C2)C)C(C)C(=O)O
Molecular Formula
C15H24O2
Molecular Weight
236.3550
Inchikey
JYGAZEJXUVDYHI-QMVSFRDZSA-N
Inchi
InChI=1S/C15H24O2/c1-9-4-6-12-10(2)5-7-13(14(12)8-9)11(3)15(16)17/h8,10-14H,4-7H2,1-3H3,(H,16,17)/t10-,11+,12+,13+,14+/m1/s1
Isomeric Smiles
C[C@@H]1CC[C@H]([C@@H]2[C@H]1CCC(=C2)C)[C@H](C)C(=O)O
Cas Id
Ob Score
25.5360
Mol Logp
3.7257
Num H Donors
1
Num H Acceptors
1
Num Rotatable Bonds
2
Drug Likeness
0.7420
Polar Surface Area
37.2900
Molecular Volume
219.1700
Alogp
3.9270

Names

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

Name
(2S)-2-[(1R,4R,4As,8As)-4,7-Dimethyl-1,2,3,4,4A,5,6,8A-Octahydronaphthalen-1-Yl]Propionic Acid
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
(2S)-2-[(1R,4R,4As,8As)-4,7-Dimethyl-1,2,3,4,4A,5,6,8A-Octahydronaphthalen-1-Yl]Propionic Acid
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
(2S)-2-[(1R,4R,4aS,8aS)-4,7-dimethyl-1,2,3,4,4a,5,6,8a-octahydronaphthalen-1-yl]propionic acid
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(2S)-2-[(1R,4R,4aS,8aS)-4,7-dimethyl-1,2,3,4,4a,5,6,8a-octahydronaphthalen-1-yl]propionic acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(2s)-2-[(1r,4r,4as,8as)-4,7-dimethyl-1,2,3,4,4a,5,6,8a-octahydronaphthalen-1-yl]propionic acid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(2s)-2-[(1r,4r,4as,8as)-4,7-dimethyl-1,2,3,4,4a,5,6,8a-octahydronaphthalen-1-yl]propionic acid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(2S)-2-[(1R,4R,4aS,8aS)-4,7-dimethyl-1,2,3,4,4a,5,6,8a-octahydronaphthalen-1-yl]propanoic acid
Role
alias
Source
TCMBank
Preferred
No
Name
InChI=1/C15H24O2/c1-9-4-6-12-10(2)5-7-13(14(12)8-9)11(3)15(16)17/h8,10-14H,4-7H2,1-3H3,(H,16,17)/t10-,11-,12+,13+,14+/m1/s
Role
alias
Source
TCMBank
Preferred
No
Name
InChI=1/C15H24O2/c1-9-4-6-12-10(2)5-7-13(14(12)8-9)11(3)15(16)17/h8,10-14H,4-7H2,1-3H3,(H,16,17)/t10-,11-,12+,13+,14+/m1/s
Role
alias
Source
HERB_v2
Preferred
No
Name
InChI=1/C15H24O2/c1-9-4-6-12-10(2)5-7-13(14(12)8-9)11(3)15(16)17/h8,10-14H,4-7H2,1-3H3,(H,16,17)/t10-,11-,12+,13+,14+/m1/s
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL12305441
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL12305441
Role
alias
Source
itcmdb_public
Preferred
No
Name
dihydroartemisinic acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
青蒿
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Artemisia annua
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
2.清热药(64-64)
Role
level1_name
Source
TCMBank
Preferred
No
Name
heat-clearing medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
5.清虚热药(5-5)
Role
level2_name
Source
TCMBank
Preferred
No
Name
deficiency heatclearing medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

(2S)-2-[(1R,4R,4aS,8aS)-4,7-dimethyl-1,2,3,4,4a,5,6,8a-octahydronaphthalen-1-yl]propanoic acidInChI=1/C15H24O2/c1-9-4-6-12-10(2)5-7-13(14(12)8-9)11(3)15(16)17/h8,10-14H,4-7H2,1-3H3,(H,16,17)/t10-,11-,12+,13+,14+/m1/sSCHEMBL12305441dihydroartemisinic acid青蒿Artemisia annua2.清热药(64-64)heat-clearing medicinal5.清虚热药(5-5)deficiency heatclearing medicinal

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN006573
Tcmsp
MOL007441
Sym Map
SMIT08879
Pub Chem
5325616
Tcmbank
TCMBANKIN016550TCMBANKIN030401
Etcm Ingredient
(2S)-2-[(1R,4R,4aS,8aS)-4,7-dimethyl-1,2,3,4,4a,5,6,8a-octahydronaphthalen-1-yl]propionic aciddihydroartemisinic acid
Itcmdb Generated
ITX-INGREDIENT-61F50182A15BITX-INGREDIENT-2A7DD81EBCF4ITX-INGREDIENT-C1D1FE0D2800

Attributes

Merged source attributes and domain-specific metadata.

Ic
3.45482
Jx
2.19971
Jy
2.2314
Bic
0.79937
Cic
0.63264
Phi
3.71787
Sic
0.84522
Log D
2.79
Sc 0
17
Sc 1
18
Sc 2
26
Type
Other ingredients
Alog P
3.927
Chi 0
12.577
Chi 1
8.0029
Chi 2
7.56755
In Ch I
InChI=1S/C15H24O2/c1-9-4-6-12-10(2)5-7-13(14(12)8-9)11(3)15(16)17/h8,10-14H,4-7H2,1-3H3,(H,16,17)/t10-,11+,12+,13+,14+/m1/s1
Mol Wt
236.355
Pmi X
108.95
Energy
6.71
Sc 3 C
7
Sc 3 P
34
Smiles
CC1CCC(C2C1CCC(=C2)C)C(C)C(=O)O
Zagreb
88
37 Flag
37
Chi 3 C
1.4584
Chi 3 P
6.18037
Chi V 0
11.148
Chi V 1
6.90474
Chi V 2
6.1383
C Count
15
Kappa 1
13.4321
Kappa 2
5.32544
Kappa 3
2.7128
Mol Log P
3.725700000000002
N Count
0
O Count
2
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
69.439
Chi 3 Ch
0
Dipole X
-3.60426
Dipole Y
-0.95117
Dipole Z
-0.88343
Iac Mean
1.19554
In Ch Ikey
JYGAZEJXUVDYHI-QMVSFRDZSA-N
Is Chiral
0
Ob Score
25.53625.53641925.53641926
Suppress
0
Tcm Name
青蒿
Admet Bbb
0.457
Chi V 3 C
1.04247
Chi V 3 P
5.05575
Es Sum D O
11.215
Es Sum T N
0
E Adj Equ
205.899
E Adj Mag
296.423
Hba Count
1
Hbd Count
0
Iac Total
49.0172
Jurs Rasa
0.78261
Jurs Rncg
0.2752
Jurs Rncs
12.8564
Jurs Rpcg
0.85173
Jurs Rpcs
6.58293
Jurs Rpsa
0.21738
Jurs Sasa
410.148
Jurs Tasa
320.988
Jurs Tpsa
89.1599
Num Atoms
17
Num Bonds
18
Num Rings
2
Shadow Xy
61.0949
Shadow Xz
46.1887
Shadow Yz
36.8006
Shadow Nu
1.60614
V Adj Equ
156.739
V Adj Mag
186.117
Mol2 Path
/TCM_database/2.清热药(64-64)/5.清虚热药(5-5)/青蒿/structure/dihydroartemisinic acid.mol2
Chi V 3 Ch
0
Dipole Mag
3.8309
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
9.235
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
12.8173
Kappa 2 Am
4.93113
Kappa 3 Am
2.46731
Num Hdonors
1
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
0
Es Sum Dds N
0
Es Sum Ds Ch
2.382
Es Sum Dss C
0.836
Es Sum S Ch3
6.42
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-383.097
Jurs Dpsa 3
42.3632
Jurs Fnsa 1
0.96702
Jurs Fnsa 2
-1.16496
Jurs Fnsa 3
-0.09773
Jurs Fpsa 1
0.03297
Jurs Fpsa 2
0.01011
Jurs Fpsa 3
0.00556
Jurs Pnsa 1
396.623
Jurs Pnsa 2
-477.806
Jurs Pnsa 3
-40.0798
Jurs Ppsa 1
13.5255
Jurs Ppsa 3
2.28342
Jurs Wnsa 1
162.674
Jurs Wnsa 2
-195.971
Jurs Wnsa 3
-16.4387
Jurs Wpsa 1
5.54744
Jurs Wpsa 3
0.93654
Num Pi Bonds
0
Tcm Name En
Artemisia annua
Level1 Name
2.清热药(64-64)
Level2 Name
5.清虚热药(5-5)
Admet Psa 2 D
38.116
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
0
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
4.756
Es Sum Ss Nh2
0
Es Sum Sss Ch
2.152
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
2
Num H Donors
1
Admet Alog P98
3.927
Admet Ext Ppb
2.86128
Drug Likeness
0.742
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
2
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
1
Num Fragments
1
Num Hydrogens
24
Num Ring Bonds
11
Organic Count
17
Rad Of Gyration
1.99905
Shadow Xyfrac
0.64256
Shadow Xzfrac
0.62299
Shadow Yzfrac
0.62165
Strain Energy
6.74
Es Count Ss Ch2
4
Es Count Ss Nh2
0
Es Count Sss Ch
5
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
236.178
Molecular Sasa
435.002
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
10.9124
Shadow Ylength
8.71306
Shadow Zlength
6.79411
Level1 Name En
heat-clearing medicinal
Level2 Name En
deficiency heatclearing medicinal
Admet Bbb Level
1
Isomeric Smiles
C[C@@H]1CC[C@H]([C@@H]2[C@H]1CCC(=C2)C)[C@H](C)C(=O)O
Molecular Savol
372.329
Molecule Weight
236.39
Num Atom Classes
17
Num Bridge Bonds
0
Num H Acceptors
2
Num Repeat Units
0
Admet Ext Cyp2 D6
-4.17712
Admet Solubility
-4.319
Canonical Smiles
CC1CCC(C2C1CCC(=C2)C)C(C)C(=O)O
Herb Alias Names
SCHEMBL12305441InChI=1/C15H24O2/c1-9-4-6-12-10(2)5-7-13(14(12)8-9)11(3)15(16)17/h8,10-14H,4-7H2,1-3H3,(H,16,17)/t10-,11-,12+,13+,14+/m1/s
Minimized Energy
-0.03
Molecular Weight
236.180
Molecular Volume
219.17
Molecular Weight
236.35 g/mol
Num Macro Chains
0
Molecular Formula
C15H24O2
Molecular Formula
C15H24O2
Molecular Formula
C15H24O2
Num Rotatable Bonds
2
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
17
Num Explicit Bonds
18
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
2
Molecular Polar Sasa
78.9921
Num Bridge Head Atoms
0
Num Chain Assemblies
3
Num Meso Stereo Atoms
0
Molecular Solubility
-3.692
Admet Ext Hepatotoxic
-7.18815
Admet Unknown Alog P98
0
Molecular Surface Area
259.31
Num Explicit Hydrogens
0
Num H Donors Lipinski
1
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
37.29
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.181
Admet Ext Ppb Applicability#Md
8.281
Fda Maximum Daily Dose (Fdamdd)
0.304
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
8.75078
Admet Ext Ppb Applicability#Mdpvalue
0.999923
Molecular Fractional Polar Surface Area
0.143
Admet Ext Hepatotoxic Applicability#Md
9.30522
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.486911
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.311218
Quantitative Estimate Of Drug Likeness（Qed）
0.742