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Herb: 11Ingredient: 1Links: 11
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 32649
- Core Entity Id
- 39480
- Source Entity Count
- 1
- Preferred Name
- Sarracenin
- Name En
- Pubchem Id
- 427877
- Smiles Canonical
- COC(=O)C1=CO[C@@H]2O[C@@H]3C[C@H]1[C@H]2[C@H](C)O3
- Molecular Formula
- C11H14O5
- Molecular Weight
- 226.2280
- Inchikey
- QGBCGMGBGAHJIT-UHFFFAOYSA-N
- Inchi
- InChI=1S/C11H14O5/c1-5-9-6-3-8(15-5)16-11(9)14-4-7(6)10(12)13-2/h4-6,8-9,11H,3H2,1-2H3
- Isomeric Smiles
- CC1C2C3CC(O1)OC2OC=C3C(=O)OC
- Cas Id
- 163959-61-3
- Ob Score
- 58.7760
- Mol Logp
- 0.7971
- Num H Donors
- 0
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.6190
- Polar Surface Area
- 53.9900
- Molecular Volume
- 176.6400
- Alogp
- 0.2340
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Dehydromorroniaglycone
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Dehydromorroniaglycone
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Dehydromorroniaglycone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Dehydromorroniaglycone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Dehydromorroniaglycone
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Dehydromorroniaglycone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Sarracenin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Sarracenin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Sarracenin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Sarracenin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
sarracenin;Dehydromorroniaglycone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
山茱萸
Role
TCM_name
Source
TCMBank
Preferred
No
Name
SHAN ZHU YU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Asiatic Cornelian Cherry
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
2,5-Methano-4H,5H-pyrano[2,3-d]-1,3- dioxin-6-carboxylic acid,4a,8a-dihydro-4-methyl-,methyl ester,(2R,4S,4aS,5S,8aR)-
Role
alias
Source
HERB_v2
Preferred
No
Name
2,5-Methano-4H,5H-pyrano[2,3-d]-1,3- dioxin-6-carboxylic acid,4a,8a-dihydro-4-methyl-,methyl ester,(2R,4S,4aS,5S,8aR)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
59653-37-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
59653-37-1
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:228906
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:228906
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL1982244
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL1982244
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXCID70281309
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXCID70281309
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID60330214
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID60330214
Role
alias
Source
HERB_v2
Preferred
No
Name
Methyl (1R,3R,7R,8S,9S)-9-methyl-2,4,10-trioxatricyclo(5.3.1.0,)undec-5-ene-6-carboxylic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
Methyl (1R,3R,7R,8S,9S)-9-methyl-2,4,10-trioxatricyclo[5.3.1.0,]undec-5-ene-6-carboxylic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
SARRACENIN
Role
alias
Source
itcmdb_public
Preferred
No
Name
SARRACENIN
Role
alias
Source
HERB_v2
Preferred
No
Name
methyl 9-methyl-2,4,10-trioxatricyclo[5.3.1.03,8]undec-5-ene-6-carboxylate
Role
alias
Source
HERB_v2
Preferred
No
Name
methyl 9-methyl-2,4,10-trioxatricyclo[5.3.1.03,8]undec-5-ene-6-carboxylate
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
Dehydromorroniaglyconesarracenin;Dehydromorroniaglycone山茱萸SHAN ZHU YUAsiatic Cornelian Cherry2,5-Methano-4H,5H-pyrano[2,3-d]-1,3- dioxin-6-carboxylic acid,4a,8a-dihydro-4-methyl-,methyl ester,(2R,4S,4aS,5S,8aR)-59653-37-1CHEBI:228906CHEMBL1982244DTXCID70281309DTXSID60330214Methyl (1R,3R,7R,8S,9S)-9-methyl-2,4,10-trioxatricyclo(5.3.1.0,)undec-5-ene-6-carboxylic acidMethyl (1R,3R,7R,8S,9S)-9-methyl-2,4,10-trioxatricyclo[5.3.1.0,]undec-5-ene-6-carboxylic acidmethyl 9-methyl-2,4,10-trioxatricyclo[5.3.1.03,8]undec-5-ene-6-carboxylate
Cross References
Trusted external identifiers retained for this final record.
Cas
163959-61-3
Herb
HBIN023060HBIN043192
Npass
NPC323472NPC97278
Tcmid
193724950
Tcmsp
MOL005512
Sym Map
SMIT01168
Tcm Id
122723861
Pub Chem
427877
Tcmbank
TCMBANKIN052553TCMBANKIN057182TCMBANKIN060365
Etcm Ingredient
DehydromorroniaglyconeSarracenin
Itcmdb Generated
ITX-INGREDIENT-1FCCE2C4A037ITX-INGREDIENT-8D809B6BD1A1ITX-INGREDIENT-A95F225A1ADDITX-INGREDIENT-FC3EF03FAD8F
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.5
Jx
1.82086
Jy
1.96304
Bic
0.80982
Cic
0.5
Phi
2.3615
Sic
0.875
Log D
0.234
Sc 0
16
Sc 1
18
Sc 2
27
Type
Blood ingredients,Other ingredients
Alog P
0.234
Chi 0
11.2841
Chi 1
7.7027
Chi 2
7.17843
In Ch I
InChI=1S/C11H14O5/c1-5-9-6-3-8(15-5)16-11(9)14-4-7(6)10(12)13-2/h4-6,8-9,11H,3H2,1-2H3
Mol Wt
226.228
Pmi X
62.192777.9733
Cas Id
163959-61-3
Energy
21.8572.45
Sc 3 C
7
Sc 3 P
39
Smiles
C1([H])=C(C(=O)OC([H])([H])[H])[C@@]([H])(C([H])([H])[C@@]([H])(O2)O[C@@]3([H])C([H])([H])[H])[C@]3([H])[C@]2([H])O1CC1C2C3CC(O1)OC2OC=C3C(=O)OC[C@]12([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])([C@]([H])(O1)OC([H])=C3C(OC([H])([H])[H])=O)[C@@]3([H])C2([H])[H]
Zagreb
90
Chi 3 C
1.22547
Chi 3 P
6.43806
Chi V 0
9.212449.21245
Chi V 1
5.4519
Chi V 2
4.39563
Kappa 1
11.1111
Kappa 2
4.03292
Kappa 3
1.67521
Mol Log P
0.7970999999999999
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
52.488
Chi 3 Ch
0
Dipole X
-0.197171.13286
Dipole Y
-0.675290.63374
Dipole Z
-1.692140.68786
Iac Mean
1.47467
In Ch Ikey
QGBCGMGBGAHJIT-UHFFFAOYSA-N
Is Chiral
0
Ob Score
58.77599658.7759963758.776
Suppress
0
Tcm Name
山茱萸黄瓶子草
Admet Bbb
-0.921
Chi V 3 C
0.61364
Chi V 3 P
3.56933
Es Sum D O
11.597
Es Sum T N
0
E Adj Equ
210.607
E Adj Mag
310.764
Hba Count
5
Hbd Count
0
Iac Total
44.2404
Jurs Rasa
0.662330.69676
Jurs Rncg
0.21683
Jurs Rncs
2.509144.60009
Jurs Rpcg
0.32468
Jurs Rpcs
2.274182.58786
Jurs Rpsa
0.303230.33766
Jurs Sasa
357.731358.426
Jurs Tasa
236.937249.738
Jurs Tpsa
108.688120.793
Num Atoms
16
Num Bonds
18
Num Rings
3
Shadow Xy
50.337151.7794
Shadow Xz
39.144544.5237
Shadow Yz
27.947431.9076
Shadow Nu
1.595731.90218
Tcm Name2
HUANG PING ZI CAOSHAN ZHU YU
V Adj Equ
149.984
V Adj Mag
186.117
Mol2 Path
/TCM_database/2003_3d_all/2077.mol2/TCM_database/2003_3d_all/7535.mol2
Reference
5, 6589, 479, 5502
Chi V 3 Ch
0
Dipole Mag
0.955852.1454
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
21.327
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
10.4069
Kappa 2 Am
3.63068
Kappa 3 Am
1.46995
Num Hdonors
0
Num Chains
3
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
0
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
1.478
Es Sum Dss C
0.287
Es Sum S Ch3
3.37
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
13.253638.6432
Jurs Dpsa 3
48.435250.319
Jurs Fnsa 1
0.446090.48147
Jurs Fnsa 2
-0.7181-0.77506
Jurs Fnsa 3
-0.09135-0.10461
Jurs Fpsa 1
0.518520.5539
Jurs Fpsa 2
0.464090.49576
Jurs Fpsa 3
0.036060.04378
Jurs Pnsa 1
159.891172.239
Jurs Pnsa 2
-257.385-277.261
Jurs Pnsa 3
-32.7406-37.4186
Jurs Ppsa 1
185.492198.535
Jurs Ppsa 3
12.900315.6946
Jurs Wnsa 1
57.309261.615
Jurs Wnsa 2
-92.2536-99.1849
Jurs Wnsa 3
-11.7351-13.3858
Jurs Wpsa 1
66.356271.1599
Jurs Wpsa 3
4.614845.62533
Num Pi Bonds
0
Tcm Name En
Asiatic Cornelian CherryYellow Pitcherplant
Admet Psa 2 D
53.021
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
4
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
0.704
Es Sum Ss Nh2
0
Es Sum Sss Ch
-0.267
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
5
Num H Donors
0
Admet Alog P98
0.234
Admet Ext Ppb
-4.42283
Drug Likeness
0.619
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
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
5
Num Fragments
1
Num Hydrogens
14
Num Ring Bonds
13
Organic Count
16
Rad Of Gyration
2.055952.25235
Shadow Xyfrac
0.6450.65441
Shadow Xzfrac
0.597390.6387
Shadow Yzfrac
0.652410.67187
Strain Energy
56.197.09
Es Count Ss Ch2
1
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
226.084
Molecular Sasa
373.617
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
11.90679.88927
Shadow Ylength
6.64537.89158
Shadow Zlength
6.197316.25947
Admet Bbb Level
3
Isomeric Smiles
CC1C2C3CC(O1)OC2OC=C3C(=O)OC
Molecular Savol
325.418
Molecule Weight
226.25
Num Atom Classes
16
Num Bridge Bonds
13
Num H Acceptors
5
Num Repeat Units
0
Admet Ext Cyp2 D6
-2.54601
Admet Solubility
-1.754
Canonical Smiles
CC1C2C3CC(O1)OC2OC=C3C(=O)OC
Herb Alias Names
SARRACENIN59653-37-1methyl 9-methyl-2,4,10-trioxatricyclo[5.3.1.03,8]undec-5-ene-6-carboxylateDTXSID603302142,5-Methano-4H,5H-pyrano[2,3-d]-1,3- dioxin-6-carboxylic acid,4a,8a-dihydro-4-methyl-,methyl ester,(2R,4S,4aS,5S,8aR)-Methyl (1R,3R,7R,8S,9S)-9-methyl-2,4,10-trioxatricyclo(5.3.1.0,)undec-5-ene-6-carboxylic acidMethyl (1R,3R,7R,8S,9S)-9-methyl-2,4,10-trioxatricyclo[5.3.1.0,]undec-5-ene-6-carboxylic acidCHEMBL1982244DTXCID70281309CHEBI:228906
Minimized Energy
14.7616.26
Molecular Weight
226.080
Molecular Volume
176.64176.98
Molecular Weight
226.226226.23 g/mol
Molecule Formula
C11H14O5
Num Macro Chains
0
Molecular Formula
C11H14O5
Molecular Formula
C11H14O5
Molecular Formula
C11H14O5
Num Rotatable Bonds
1
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
16
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
67.6134
Num Bridge Head Atoms
4
Num Chain Assemblies
2
Num Meso Stereo Atoms
0
Molecular Solubility
-0.714
Admet Ext Hepatotoxic
-1.80765
Admet Unknown Alog P98
0
Molecular Surface Area
211.5
Num Explicit Hydrogens
0
Num H Donors Lipinski
0
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
4
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
5
Molecular Polar Surface Area
53.99
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.18
Admet Ext Ppb Applicability#Md
13.421
Fda Maximum Daily Dose (Fdamdd)
0.8510.920
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
10.178
Admet Ext Ppb Applicability#Mdpvalue
0.001201
Molecular Fractional Polar Surface Area
0.255
Admet Ext Hepatotoxic Applicability#Md
10.4448
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.089643
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.031088
Quantitative Estimate Of Drug Likeness（Qed）
0.619