ITCMDBv1
IngredientID 16413

142182-52-3

C21H26O4

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Herb: 4Ingredient: 1Target: 12Links: 16
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
16413
Core Entity Id
21412
Source Entity Count
1
Preferred Name
142182-52-3
Name En
Pubchem Id
126634
Smiles Canonical
C=C(C)c1c(O)c2c(c(O)c1OC)[C@@]1(C)CC[C@H](C)C(=C)[C@@H]1CC2=O
Molecular Formula
C21H26O4
Molecular Weight
342.4350
Inchikey
YAYJIXJFUFMWFD-KDKPCJNHSA-N
Inchi
InChI=1S/C21H26O4/c1-10(2)15-18(23)16-14(22)9-13-12(4)11(3)7-8-21(13,5)17(16)19(24)20(15)25-6/h11,13,23-24H,1,4,7-9H2,2-3,5-6H3/t11-,13-,21-/m0/s1
Isomeric Smiles
C[C@H]1CC[C@]2([C@H](C1=C)CC(=O)C3=C2C(=C(C(=C3O)C(=C)C)OC)O)C
Cas Id
142182-52-3
Ob Score
19.3419
Mol Logp
4.5859
Num H Donors
2
Num H Acceptors
4
Num Rotatable Bonds
2
Drug Likeness
0.6090
Polar Surface Area
66.7500
Molecular Volume
291.8900
Alogp
4.4070

Names

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

Name
142182-52-3
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Dehydroagastol
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
142182-52-3
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
142182-52-3
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
142182-52-3
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Dehydroagastanol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Dehydroagastanol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Dehydroagastol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Dehydroagastol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Dehydroagastol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Dehydroagastol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Dehydroagastol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
dehydroagastanol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
广藿香
Role
TCM_name
Source
TCMBank
Preferred
No
Name
GUANG HUO XIANG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Cablin Potchouli
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(2S,4aS)-5,8-dihydroxy-6-methoxy-2,4a-dimethyl-1-methylidene-7-prop-1-en-2-yl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one
Role
alias
Source
SymMap_v2
Preferred
No
Name
(2S,4aS,10aS)-5,8-dihydroxy-6-methoxy-2,4a-dimethyl-1-methylidene-7-prop-1-en-2-yl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2S,4aS,10aS)-5,8-dihydroxy-6-methoxy-2,4a-dimethyl-1-methylidene-7-prop-1-en-2-yl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one
Role
alias
Source
HERB_v2
Preferred
No
Name
142182-52-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
142182-52-3
Role
alias
Source
HERB_v2
Preferred
No
Name
19(4-3)Abeo-11,14-dihydroxy-12-methoxy-abieta-8,11,13,15-tetraen-7-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
19(4-3)Abeo-11,14-dihydroxy-12-methoxy-abieta-8,11,13,15-tetraen-7-one
Role
alias
Source
HERB_v2
Preferred
No
Name
9(1H)-Phenanthrenone, 2,3,4,4a,10,10a-hexahydro-5,8-dihydroxy-6-methoxy-2,4a-dimethyl-1-methylene-7-(1-methylethenyl)-, (2S-(2alpha,4aalpha,10abeta))-
Role
alias
Source
itcmdb_public
Preferred
No
Name
9(1H)-Phenanthrenone, 2,3,4,4a,10,10a-hexahydro-5,8-dihydroxy-6-methoxy-2,4a-dimethyl-1-methylene-7-(1-methylethenyl)-, (2S-(2alpha,4aalpha,10abeta))-
Role
alias
Source
HERB_v2
Preferred
No
Name
AC1NSU9J
Role
alias
Source
SymMap_v2
Preferred
No
Name
DTXCID8084456
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXCID8084456
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID20161965
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID20161965
Role
alias
Source
HERB_v2
Preferred
No
Name
Dehydroagastol
Role
alias
Source
HERB_v2
Preferred
No
Name
Dehydroagastol
Role
alias
Source
itcmdb_public
Preferred
No

Aliases

Additional names normalized into the restored final schema.

DehydroagastolDehydroagastanol广藿香GUANG HUO XIANGCablin Potchouli(2S,4aS)-5,8-dihydroxy-6-methoxy-2,4a-dimethyl-1-methylidene-7-prop-1-en-2-yl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one(2S,4aS,10aS)-5,8-dihydroxy-6-methoxy-2,4a-dimethyl-1-methylidene-7-prop-1-en-2-yl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one19(4-3)Abeo-11,14-dihydroxy-12-methoxy-abieta-8,11,13,15-tetraen-7-one9(1H)-Phenanthrenone, 2,3,4,4a,10,10a-hexahydro-5,8-dihydroxy-6-methoxy-2,4a-dimethyl-1-methylene-7-(1-methylethenyl)-, (2S-(2alpha,4aalpha,10abeta))-AC1NSU9JDTXCID8084456DTXSID20161965

Cross References

Trusted external identifiers retained for this final record.

Cas
142182-52-3
Herb
HBIN001328HBIN022969HBIN022970
Npass
NPC254214
Tcmid
4874
Tcmsp
MOL003212
Sym Map
SMIT05328SMIT14938
Tcm Id
5115
Pub Chem
126634
Tcmbank
TCMBANKIN001026TCMBANKIN054085TCMBANKIN060473
Etcm Ingredient
Dehydroagastol
Itcmdb Generated
ITX-INGREDIENT-7AC160C05422ITX-INGREDIENT-DB0EC6602331

Attributes

Merged source attributes and domain-specific metadata.

Ic
3.86346
Jx
2.32731
Jy
2.39561
Bic
0.76589
Cic
0.78039
Phi
4.26402
Sic
0.83195
Log D
4.382
Sc 0
25
Sc 1
27
Sc 2
43
Type
Other ingredients
Alog P
4.407
Chi 0
18.6793
Chi 1
11.6458
Chi 2
11.4152
In Ch I
InChI=1S/C21H26O4/c1-10(2)15-18(23)16-14(22)9-13-12(4)11(3)7-8-21(13,5)17(16)19(24)20(15)25-6/h11,13,23-24H,1,4,7-9H2,2-3,5-6H3/t11-,13-,21-/m0/s1
Mol Wt
342.4350000000001
Pmi X
174.083
Cas Id
142182-52-3
Energy
53.98
Sc 3 C
15
Sc 3 P
64
Smiles
C1([H])([H])C([H])([H])[C@](C([H])([H])[H])(c(c(O[H])c(OC([H])([H])[H])c(C(=C([H])[H])C([H])([H])[H])c2O[H])c2C(=O)C3([H])[H])[C@]3([H])C(=C([H])[H])[C@@]1([H])C([H])([H])[H]CC1CCC2(C(C1=C)CC(=O)C3=C2C(=C(C(=C3O)C(=C)C)OC)O)C
Zagreb
140
Chi 3 C
2.64723
Chi 3 P
10.1682
Chi V 0
15.4011
Chi V 1
8.68779
Chi V 2
7.74778
Kappa 1
19.7531
Kappa 2
6.86641
Kappa 3
2.83593
Mol Log P
4.585900000000005
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
97.993
Chi 3 Ch
0
Dipole X
-1.84754
Dipole Y
-1.54405
Dipole Z
-0.25722
Iac Mean
1.31065
In Ch Ikey
YAYJIXJFUFMWFD-KDKPCJNHSA-N
Is Chiral
0
Ob Score
19.3419385919.34193919.342
Suppress
0
Tcm Name
广藿香
Admet Bbb
0.134
Chi V 3 C
1.65061
Chi V 3 P
6.21926
Es Sum D O
12.899
Es Sum T N
0
E Adj Equ
381.629
E Adj Mag
552.659
Hba Count
2
Hbd Count
2
Iac Total
66.8436
Jurs Rasa
0.81258
Jurs Rncg
0.18565
Jurs Rncs
4.05808
Jurs Rpcg
0.25774
Jurs Rpcs
1.68082
Jurs Rpsa
0.18741
Jurs Sasa
507.673
Jurs Tasa
412.527
Jurs Tpsa
95.1458
Num Atoms
25
Num Bonds
27
Num Rings
3
Shadow Xy
93.9052
Shadow Xz
53.067
Shadow Yz
35.3282
Shadow Nu
2.50579
Tcm Name2
GUANG HUO XIANG
V Adj Equ
265.211
V Adj Mag
310.764
Mol2 Path
/TCM_database/2003_3d_all/2039.mol2
Reference
210, 660
Chi V 3 Ch
0
Dipole Mag
2.42149
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
21.842
Es Sum Ss O
5.387
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
18.0535
Kappa 2 Am
5.90472
Kappa 3 Am
2.35451
Num Hdonors
2
Num Chains
9
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
3
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
1.014
Es Sum Aas N
0
Es Sum D Ch2
8.084
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
1.425
Es Sum S Ch3
7.341
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-285.951
Jurs Dpsa 3
56.4066
Jurs Fnsa 1
0.78162
Jurs Fnsa 2
-1.51312
Jurs Fnsa 3
-0.09869
Jurs Fpsa 1
0.21837
Jurs Fpsa 2
0.14069
Jurs Fpsa 3
0.01242
Jurs Pnsa 1
396.812
Jurs Pnsa 2
-768.168
Jurs Pnsa 3
-50.1007
Jurs Ppsa 1
110.861
Jurs Ppsa 3
6.30591
Jurs Wnsa 1
201.451
Jurs Wnsa 2
-389.978
Jurs Wnsa 3
-25.4348
Jurs Wpsa 1
56.2808
Jurs Wpsa 3
3.20133
Num Pi Bonds
0
Tcm Name En
Cablin Potchouli
Admet Psa 2 D
67.861
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
2
Es Count Ss O
1
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
2.062
Es Sum Ss Nh2
0
Es Sum Sss Ch
0.306
Es Sum Sss Nh
0
Es Sum Ssss C
-0.45
Es Sum Ssss N
0
Nplus O Count
4
Num H Donors
2
Admet Alog P98
4.407
Admet Ext Ppb
0.283582
Drug Likeness
0.609
Es Count Aa Ch
0
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
6
Es Count Aas N
0
Es Count D Ch2
2
Es Count Dds N
0
Es Count Ds Ch
0
Es Count Dss C
3
Es Count S Ch3
4
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
4
Num Fragments
1
Num Hydrogens
26
Num Ring Bonds
16
Organic Count
25
Rad Of Gyration
2.95818
Shadow Xyfrac
0.66666
Shadow Xzfrac
0.61486
Shadow Yzfrac
0.62847
Strain Energy
28.91
Es Count Ss Ch2
3
Es Count Ss Nh2
0
Es Count Sss Ch
2
Es Count Sss Nh
0
Es Count Ssss C
1
Es Count Ssss N
0
Molecular Mass
342.183
Molecular Sasa
535.608
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
14.706
Shadow Ylength
9.57824
Shadow Zlength
5.8688
Admet Bbb Level
1
Isomeric Smiles
C[C@H]1CC[C@]2([C@H](C1=C)CC(=O)C3=C2C(=C(C(=C3O)C(=C)C)OC)O)C
Molecular Savol
465.324
Molecule Weight
342.47
Num Atom Classes
25
Num Bridge Bonds
0
Num H Acceptors
4
Num Repeat Units
0
Admet Ext Cyp2 D6
-0.618005
Admet Solubility
-5.146
Canonical Smiles
CC1CCC2(C(C1=C)CC(=O)C3=C2C(=C(C(=C3O)C(=C)C)OC)O)C
Herb Alias Names
DehydroagastolDTXSID2016196519(4-3)Abeo-11,14-dihydroxy-12-methoxy-abieta-8,11,13,15-tetraen-7-one9(1H)-Phenanthrenone, 2,3,4,4a,10,10a-hexahydro-5,8-dihydroxy-6-methoxy-2,4a-dimethyl-1-methylene-7-(1-methylethenyl)-, (2S-(2alpha,4aalpha,10abeta))-DTXCID8084456(2S,4aS,10aS)-5,8-dihydroxy-6-methoxy-2,4a-dimethyl-1-methylidene-7-prop-1-en-2-yl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one
Minimized Energy
25.07
Molecular Weight
342.180
Molecular Volume
291.89
Molecular Weight
342.4 g/mol342.429342.43
Molecule Formula
C21H26O4
Num Macro Chains
0
Molecular Formula
C21H26O4
Molecular Formula
C21H26O4
Molecular Formula
C21H26O4
Num Rotatable Bonds
2
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
25
Num Explicit Bonds
27
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
2
Molecular Polar Sasa
120.524
Num Bridge Head Atoms
0
Num Chain Assemblies
8
Num Meso Stereo Atoms
0
Molecular Solubility
-4.257
Admet Ext Hepatotoxic
-3.3566
Admet Unknown Alog P98
0
Molecular Surface Area
370.76
Num Explicit Hydrogens
0
Num H Donors Lipinski
2
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
2
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
4
Molecular Polar Surface Area
66.75
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.225
Admet Ext Ppb Applicability#Md
12.6688
Fda Maximum Daily Dose (Fdamdd)
0.590
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
19.9067
Admet Ext Ppb Applicability#Mdpvalue
0.016321
Molecular Fractional Polar Surface Area
0.18
Admet Ext Hepatotoxic Applicability#Md
14.5228
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0
Admet Ext Hepatotoxic Applicability#Mdpvalue
0
Quantitative Estimate Of Drug Likeness（Qed）
0.771