ITCMDBv1
IngredientID 2801

Pterosin c

C14H18O3

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Herb: 2Ingredient: 1Target: 12Links: 14
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
2801
Core Entity Id
6302
Source Entity Count
1
Preferred Name
Pterosin c
Name En
Pubchem Id
186209
Smiles Canonical
Cc1cc2c(c(C)c1CCO)C(=O)[C@H](C)[C@H]2O
Molecular Formula
C14H18O3
Molecular Weight
234.2950
Inchikey
KBPAOKSMUDDOIN-BONVTDFDSA-N
Inchi
InChI=1S/C14H18O3/c1-7-6-11-12(8(2)10(7)4-5-15)14(17)9(3)13(11)16/h6,9,13,15-16H,4-5H2,1-3H3/t9-,13-/m0/s1
Isomeric Smiles
C[C@H]1[C@@H](C2=C(C1=O)C(=C(C(=C2)C)CCO)C)O
Cas Id
35938-43-3
Ob Score
50.2350
Mol Logp
1.7040
Num H Donors
1
Num H Acceptors
3
Num Rotatable Bonds
2
Drug Likeness
0.8190
Polar Surface Area
57.5300
Molecular Volume
205.1100
Alogp
2.0790

Names

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

Name
(2S,3S)-3-Hydroxy-6-(2-Hydroxyethyl)-2,5,7-Trimethyl-1-Indanone
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
(2S,3S)Pterosin C
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
(2S,3S)-3-Hydroxy-6-(2-Hydroxyethyl)-2,5,7-Trimethyl-1-Indanone
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
(2S,3S)Pterosin C
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(2S,3S)Pterosin C
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
(2s,3s)-3-hydroxy-6-(2-hydroxyethyl)-2,5,7-trimethyl-1-indanone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(2s,3s)-3-hydroxy-6-(2-hydroxyethyl)-2,5,7-trimethyl-1-indanone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(2s,3s)pterosin c
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(2s,3s)pterosin c
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Pterosin C
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Pterosin c
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Pterosin c
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
pterosin c
Role
preferred
Source
TCMBank
Preferred
Yes
Name
蕨
Role
TCM_name
Source
TCMBank
Preferred
No
Name
JUE
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Eastern Bracken Fern
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(2S,3S)-2,3-Dihydro-3-hydroxy-6-(2-hydroxyethyl)-2,5,7-trimethyl-1H-inden-1-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(2S,3S)-2,3-Dihydro-3-hydroxy-6-(2-hydroxyethyl)-2,5,7-trimethyl-1H-inden-1-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2S,3S)-3-hydroxy-6-(2-hydroxyethyl)-2,5,7-trimethyl-2,3-dihydroinden-1-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(2S,3S)-3-hydroxy-6-(2-hydroxyethyl)-2,5,7-trimethyl-2,3-dihydroinden-1-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2S,3S)-pterosin C
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2S,3S)-pterosin C
Role
alias
Source
HERB_v2
Preferred
No
Name
1H-Inden-1-one, 6-[2-(acetyloxy)ethyl]-2,3-dihydro-3-hydroxy-2,5,7-trimethyl-, (2S-trans)-
Role
alias
Source
HERB_v2
Preferred
No
Name
1H-Inden-1-one, 6-[2-(acetyloxy)ethyl]-2,3-dihydro-3-hydroxy-2,5,7-trimethyl-, (2S-trans)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-((1S,2S)-2,4,6-TRIMETHYL-1-OXIDANYL-3-OXIDANYLIDENE-1,2-DIHYDROINDEN-5-YL)ETHYL ETHANOATE
Role
alias
Source
HERB_v2
Preferred
No
Name
2-((1S,2S)-2,4,6-TRIMETHYL-1-OXIDANYL-3-OXIDANYLIDENE-1,2-DIHYDROINDEN-5-YL)ETHYL ETHANOATE
Role
alias
Source
itcmdb_public
Preferred
No
Name
2S,3S-2'-Acetylpterosin C
Role
alias
Source
itcmdb_public
Preferred
No
Name
2S,3S-2'-Acetylpterosin C
Role
alias
Source
HERB_v2
Preferred
No
Name
2S,3S-acetylpterosin C
Role
alias
Source
HERB_v2
Preferred
No
Name
2S,3S-acetylpterosin C
Role
alias
Source
itcmdb_public
Preferred
No
Name
35938-43-3
Role
alias
Source
HERB_v2
Preferred
No
Name
35938-43-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
5CG9E62KS4
Role
alias
Source
itcmdb_public
Preferred
No
Name
5CG9E62KS4
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:69467
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:69467
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL3526273
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL3526273
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID101318514
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID101318514
Role
alias
Source
HERB_v2
Preferred
No
Name
PTEROSINC
Role
alias
Source
itcmdb_public
Preferred
No
Name
Pterosin C
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL9097873
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL9097873
Role
alias
Source
itcmdb_public
Preferred
No

Aliases

Additional names normalized into the restored final schema.

(2S,3S)-3-Hydroxy-6-(2-Hydroxyethyl)-2,5,7-Trimethyl-1-Indanone(2S,3S)Pterosin C蕨JUEEastern Bracken Fern(2S,3S)-2,3-Dihydro-3-hydroxy-6-(2-hydroxyethyl)-2,5,7-trimethyl-1H-inden-1-one(2S,3S)-3-hydroxy-6-(2-hydroxyethyl)-2,5,7-trimethyl-2,3-dihydroinden-1-one(2S,3S)-pterosin C1H-Inden-1-one, 6-[2-(acetyloxy)ethyl]-2,3-dihydro-3-hydroxy-2,5,7-trimethyl-, (2S-trans)-2-((1S,2S)-2,4,6-TRIMETHYL-1-OXIDANYL-3-OXIDANYLIDENE-1,2-DIHYDROINDEN-5-YL)ETHYL ETHANOATE2S,3S-2'-Acetylpterosin C2S,3S-acetylpterosin C35938-43-35CG9E62KS4CHEBI:69467CHEMBL3526273DTXSID101318514PTEROSINCSCHEMBL9097873

Cross References

Trusted external identifiers retained for this final record.

Cas
35938-43-3
Herb
HBIN006704HBIN006728HBIN041189
Npass
NPC190729NPC5166NPC73144
Tcmid
1812041792
Tcmsp
MOL006349
Sym Map
SMIT07990SMIT19803
Pub Chem
186209211227785320782
Tcmbank
TCMBANKIN022433TCMBANKIN054160TCMBANKIN060297
Etcm Ingredient
Pterosin C
Itcmdb Generated
ITX-INGREDIENT-3118C2E5E4BCITX-INGREDIENT-6B88B48B896CITX-INGREDIENT-993C28A7F2C6

Attributes

Merged source attributes and domain-specific metadata.

Ic
3.73452
Jx
2.60275
Jy
2.65939
Bic
0.83744
Cic
0.35294
Phi
3.06072
Sic
0.91365
Log D
2.079
Sc 0
17
Sc 1
18
Sc 2
27
Type
Other ingredients
Alog P
2.079
Chi 0
12.7401
Chi 1
7.98527
Chi 2
7.34318
In Ch I
InChI=1S/C14H18O3/c1-7-6-11-12(8(2)10(7)4-5-15)14(17)9(3)13(11)16/h6,9,13,15-16H,4-5H2,1-3H3/t9-,13-/m0/s1InChI=1S/C16H20O4/c1-8-7-13-14(16(19)10(3)15(13)18)9(2)12(8)5-6-20-11(4)17/h7,10,15,18H,5-6H2,1-4H3/t10-,15-/m0/s1
Mol Wt
234.295276.3319999999999
Pmi X
84.4243
Cas Id
35938-43-3
Energy
53.36
Sc 3 C
8
Sc 3 P
39
Smiles
C([H])([H])(c1c(C([H])([H])[H])c(C(=O)[C@]([H])(C([H])([H])[H])[C@@]2([H])O[H])c2c([H])c1C([H])([H])[H])C([H])([H])O[H]CC1C(C2=C(C1=O)C(=C(C(=C2)C)CCO)C)O
Zagreb
90
Chi 3 C
1.38877
Chi 3 P
6.71487
Chi V 0
10.4489
Chi V 1
5.94748
Chi V 2
4.83261
Kappa 1
13.4321
Kappa 2
4.93827
Kappa 3
2.0618
Mol Log P
1.704042.274840000000001
Sc 3 Ch
0
Version
v1,v2v2
Alog P Mr
67.314
Chi 3 Ch
0
Dipole X
-4.38727
Dipole Y
-2.09081
Dipole Z
-0.53802
Iac Mean
1.32595
In Ch Ikey
KBPAOKSMUDDOIN-BONVTDFDSA-NQQPCNRKHGFIVLH-ZANVPECISA-N
Is Chiral
0
Ob Score
50.23550.23541565
Suppress
0
Tcm Name
蕨
Admet Bbb
-0.444
Chi V 3 C
0.80368
Chi V 3 P
3.77837
Es Sum D O
12.073
Es Sum T N
0
E Adj Equ
210.607
E Adj Mag
310.764
Hba Count
1
Hbd Count
2
Iac Total
46.4084
Jurs Rasa
0.67735
Jurs Rncg
0.28399
Jurs Rncs
15.458
Jurs Rpcg
0.44169
Jurs Rpcs
2.56032
Jurs Rpsa
0.32264
Jurs Sasa
411.127
Jurs Tasa
278.48
Jurs Tpsa
132.647
Num Atoms
17
Num Bonds
18
Num Rings
2
Shadow Xy
70.3246
Shadow Xz
38.9814
Shadow Yz
25.8853
Shadow Nu
3.21497
Tcm Name2
JUE
V Adj Equ
156.739
V Adj Mag
186.117
Mol2 Path
/TCM_database/2003_3d_all/7135.mol2
Reference
6, 1521
Chi V 3 Ch
0
Dipole Mag
4.88968
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
19.072
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
12.2718
Kappa 2 Am
4.24
Kappa 3 Am
1.69996
Num Hdonors
12
Num Chains
6
Num Rings3
0
Num Rings4
0
Num Rings5
1
Num Rings6
1
Num Rings7
0
Num Rings8
0
Es Count D O
1
Es Count T N
0
Es Sum Aa Ch
1.888
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
4.401
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
0.017
Es Sum S Ch3
5.616
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-290.364
Jurs Dpsa 3
61.597
Jurs Fnsa 1
0.85313
Jurs Fnsa 2
-1.18963
Jurs Fnsa 3
-0.14019
Jurs Fpsa 1
0.14686
Jurs Fpsa 2
0.05611
Jurs Fpsa 3
0.00963
Jurs Pnsa 1
350.745
Jurs Pnsa 2
-489.086
Jurs Pnsa 3
-57.6343
Jurs Ppsa 1
60.3815
Jurs Ppsa 3
3.96268
Jurs Wnsa 1
144.201
Jurs Wnsa 2
-201.076
Jurs Wnsa 3
-23.695
Jurs Wpsa 1
24.8245
Jurs Wpsa 3
1.62916
Num Pi Bonds
0
Tcm Name En
Eastern Bracken Fern
Admet Psa 2 D
58.931
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
0
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
0.634
Es Sum Ss Nh2
0
Es Sum Sss Ch
-1.037
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
3
Num H Donors
2
Admet Alog P98
2.079
Admet Ext Ppb
-0.197839
Drug Likeness
0.8190.86
Es Count Aa Ch
1
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
5
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
0
Es Count Dss C
1
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
34
Num Fragments
1
Num Hydrogens
18
Num Ring Bonds
10
Organic Count
17
Rad Of Gyration
2.16276
Shadow Xyfrac
0.61914
Shadow Xzfrac
0.73593
Shadow Yzfrac
0.73268
Strain Energy
24.46
Es Count Ss Ch2
2
Es Count Ss Nh2
0
Es Count Sss Ch
2
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
234.126
Molecular Sasa
416.41
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
13.0496
Shadow Ylength
8.70392
Shadow Zlength
4.05902
Admet Bbb Level
2
Isomeric Smiles
C[C@H]1[C@@H](C2=C(C1=O)C(=C(C(=C2)C)CCO)C)OC[C@H]1[C@@H](C2=C(C1=O)C(=C(C(=C2)C)CCOC(=O)C)C)O
Molecular Savol
362.756
Molecule Weight
234.32
Num Atom Classes
17
Num Bridge Bonds
0
Num H Acceptors
3
Num Repeat Units
0
Admet Ext Cyp2 D6
-2.94569
Admet Solubility
-2.329
Canonical Smiles
CC1C(C2=C(C1=O)C(=C(C(=C2)C)CCO)C)OCC1C(C2=C(C1=O)C(=C(C(=C2)C)CCOC(=O)C)C)O
Herb Alias Names
Pterosin C35938-43-3(2S,3S)-pterosin C(2S,3S)-3-hydroxy-6-(2-hydroxyethyl)-2,5,7-trimethyl-2,3-dihydroinden-1-oneCHEBI:69467(2S,3S)-2,3-Dihydro-3-hydroxy-6-(2-hydroxyethyl)-2,5,7-trimethyl-1H-inden-1-onePTEROSINCSCHEMBL9097873CHEMBL3526273DTXSID101318514
Minimized Energy
28.9
Molecular Weight
234.130
Molecular Volume
205.11
Molecular Weight
234.29 g/mol234.291
Num Macro Chains
0
Molecular Formula
C14H18O3
Molecular Formula
C14H18O3
Molecular Formula
C14H18O3C16H20O4
Num Rotatable Bonds
23
Num Aromatic Bonds
6
Num Aromatic Rings
1
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
114.494
Num Bridge Head Atoms
0
Num Chain Assemblies
6
Num Meso Stereo Atoms
0
Molecular Solubility
-3.023
Admet Ext Hepatotoxic
-4.99333
Admet Unknown Alog P98
0
Molecular Surface Area
254.26
Num Explicit Hydrogens
0
Num H Donors Lipinski
2
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
57.53
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.274
Admet Ext Ppb Applicability#Md
11.2733
Fda Maximum Daily Dose (Fdamdd)
0.370
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
15.0109
Admet Ext Ppb Applicability#Mdpvalue
0.348743
Molecular Fractional Polar Surface Area
0.226
Admet Ext Hepatotoxic Applicability#Md
10.8183
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000002
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.010868
Quantitative Estimate Of Drug Likeness（Qed）
0.819