ITCMDBv1
IngredientID 30246

Plumericin

C15H14O6

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Herb: 12Ingredient: 1Reference: 2Target: 8Links: 22
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
30246
Core Entity Id
36804
Source Entity Count
1
Preferred Name
Plumericin
Name En
Pubchem Id
5281545
Smiles Canonical
CC=C1C2C3(C=CC4C3C(O2)OC=C4C(=O)OC)OC1=O
Molecular Formula
C15H14O6
Molecular Weight
290.2710
Inchikey
VFXXNAVZODKBIW-JKXVGBJFSA-N
Inchi
InChI=1S/C15H14O6/c1-3-7-11-15(21-13(7)17)5-4-8-9(12(16)18-2)6-19-14(20-11)10(8)15/h3-6,8,10-11,14H,1-2H3/b7-3+/t8-,10-,11+,14-,15+/m1/s1
Isomeric Smiles
C/C=C/1\[C@H]2[C@@]3(C=C[C@H]4[C@@H]3[C@@H](O2)OC=C4C(=O)OC)OC1=O
Cas Id
Ob Score
Mol Logp
0.8425
Num H Donors
0
Num H Acceptors
6
Num Rotatable Bonds
1
Drug Likeness
0.4050
Polar Surface Area
71.0600
Molecular Volume
219.1700
Alogp
0.7600

Names

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

Name
Plumericin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Plumericin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Plumericin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
plumericin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(+)-PLUMERICIN
Role
alias
Source
HERB_v2
Preferred
No
Name
(+)-PLUMERICIN
Role
alias
Source
itcmdb_public
Preferred
No
Name
77-16-7
Role
alias
Source
HERB_v2
Preferred
No
Name
77-16-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:8274
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:8274
Role
alias
Source
itcmdb_public
Preferred
No
Name
L0126U506Z
Role
alias
Source
HERB_v2
Preferred
No
Name
L0126U506Z
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC 112152
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC 112152
Role
alias
Source
HERB_v2
Preferred
No
Name
PLUMERICIN [MI]
Role
alias
Source
HERB_v2
Preferred
No
Name
PLUMERICIN [MI]
Role
alias
Source
itcmdb_public
Preferred
No
Name
PLUMERICINE
Role
alias
Source
HERB_v2
Preferred
No
Name
PLUMERICINE
Role
alias
Source
itcmdb_public
Preferred
No
Name
Plurnericin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Plurnericin
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-L0126U506Z
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-L0126U506Z
Role
alias
Source
itcmdb_public
Preferred
No
Name
Isoplumericin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
isoplumericin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(3aR,3Z,4abeta,7abeta,9aR,9bbeta)-3-Ethylidene-3,3aalpha,7a,9b-tetrahydro-2-oxo-2H,4aH-1,4,5-trioxa-1H-dicyclopenta[a,hi]indene-7-carboxylic acid methyl ester
Role
alias
Source
TCMBank
Preferred
No
Name
31298-76-7
Role
alias
Source
HERB_v2
Preferred
No
Name
C09787
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:6042
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL463014
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID801317662
Role
alias
Source
itcmdb_public
Preferred
No
Name
ISOPLUMERICINE
Role
alias
Source
TCMBank
Preferred
No
Name
NSC-112153
Role
alias
Source
TCMBank
Preferred
No
Name
Q27107001
Role
alias
Source
HERB_v2
Preferred
No
Name
methyl (1S,4S,8R,10S,11Z,14S)-11-ethylidene-12-oxo-7,9,13-trioxatetracyclo[6.5.1.01,10.04,14]tetradeca-2,5-diene-5-carboxylate
Role
alias
Source
HERB_v2
Preferred
No
Name
软枝黄蝉
Role
TCM_name
Source
TCMBank
Preferred
No
Name
RUAN ZHI HUANG CHAN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Common Allemanda
Role
TCM_name_en
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

(+)-PLUMERICIN77-16-7CHEBI:8274L0126U506ZNSC 112152PLUMERICIN [MI]PLUMERICINEPlurnericinUNII-L0126U506ZIsoplumericin(3aR,3Z,4abeta,7abeta,9aR,9bbeta)-3-Ethylidene-3,3aalpha,7a,9b-tetrahydro-2-oxo-2H,4aH-1,4,5-trioxa-1H-dicyclopenta[a,hi]indene-7-carboxylic acid methyl ester31298-76-7C09787CHEBI:6042CHEMBL463014DTXSID801317662ISOPLUMERICINENSC-112153Q27107001methyl (1S,4S,8R,10S,11Z,14S)-11-ethylidene-12-oxo-7,9,13-trioxatetracyclo[6.5.1.01,10.04,14]tetradeca-2,5-diene-5-carboxylate软枝黄蝉RUAN ZHI HUANG CHANCommon Allemanda

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN040271HBIN031043
Npass
NPC307846NPC305157
Tcmid
1755611604
Sym Map
SMIT16063
Tcm Id
1557236972011023015230163367
Pub Chem
52815455281543
Tcmbank
TCMBANKIN000073TCMBANKIN022808TCMBANKIN051705TCMBANKIN051704
Etcm Ingredient
Plumericin
Itcmdb Generated
ITX-INGREDIENT-EB07198A2326ITX-INGREDIENT-83EB89C68E36ITX-INGREDIENT-48BE8E7A0FC5

Attributes

Merged source attributes and domain-specific metadata.

Ic
3.91612
Jx
1.69228
Jy
1.8032
Bic
0.80612
Cic
0.47619
Phi
2.6208
Sic
0.89158
Log D
0.76
Sc 0
21
Sc 1
24
Sc 2
38
Type
Other ingredients
Alog P
0.76
Chi 0
14.7757
Chi 1
10.1194
Chi 2
9.444
In Ch I
InChI=1S/C15H14O6/c1-3-7-11-15(21-13(7)17)5-4-8-9(12(16)18-2)6-19-14(20-11)10(8)15/h3-6,8,10-11,14H,1-2H3/b7-3+/t8-,10-,11+,14-,15+/m1/s1
Mol Wt
290.271
Pmi X
104.942
Energy
87.73
Sc 3 C
12
Sc 3 P
60
Smiles
CC=C1C2C3(C=CC4C3C(O2)OC=C4C(=O)OC)OC1=O
Zagreb
124
Chi 3 C
1.78477
Chi 3 P
9.08798
Chi V 0
11.5683
Chi V 1
6.80308
Chi V 2
5.48314
Kappa 1
14.5833
Kappa 2
5
Kappa 3
1.79999
Mol Log P
0.8425
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
70.607
Chi 3 Ch
0
Dipole X
1.05499
Dipole Y
-0.11836
Dipole Z
0.90888
Iac Mean
1.48882
In Ch Ikey
VFXXNAVZODKBIW-JKXVGBJFSA-N
Is Chiral
0
Suppress
0
Tcm Name
软枝黄蝉
Admet Bbb
-1.032
Chi V 3 C
0.85728
Chi V 3 P
4.65313
Es Sum D O
23.849
Es Sum T N
0
E Adj Equ
324.142
E Adj Mag
474.842
Hba Count
6
Hbd Count
0
Iac Total
52.1088
Jurs Rasa
0.62282
Jurs Rncg
0.166
Jurs Rncs
2.81037
Jurs Rpcg
0.22516
Jurs Rpcs
1.57714
Jurs Rpsa
0.37717
Jurs Sasa
441.309
Jurs Tasa
274.857
Jurs Tpsa
166.452
Num Atoms
21
Num Bonds
24
Num Rings
4
Shadow Xy
67.3082
Shadow Xz
51.0117
Shadow Yz
33.9323
Shadow Nu
2.00688
Tcm Name2
RUAN ZHI HUANG CHAN
V Adj Equ
218.92
V Adj Mag
268.078
Mol2 Path
/TCM_database/2003_3d_all/6948.mol2
Reference
661
Chi V 3 Ch
0
Dipole Mag
1.39753
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
21.799
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
13.0901
Kappa 2 Am
4.20449
Kappa 3 Am
1.45104
Num Hdonors
0
Num Chains
4
Num Rings3
0
Num Rings4
0
Num Rings5
3
Num Rings6
1
Num Rings7
0
Num Rings8
0
Es Count D O
2
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
6.796
Es Sum Dss C
0.096
Es Sum S Ch3
3.098
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-129.74
Jurs Dpsa 3
64.7713
Jurs Fnsa 1
0.64699
Jurs Fnsa 2
-1.3259
Jurs Fnsa 3
-0.11627
Jurs Fpsa 1
0.353
Jurs Fpsa 2
0.45773
Jurs Fpsa 3
0.0305
Jurs Pnsa 1
285.524
Jurs Pnsa 2
-585.129
Jurs Pnsa 3
-51.3102
Jurs Ppsa 1
155.784
Jurs Ppsa 3
13.4611
Jurs Wnsa 1
126.004
Jurs Wnsa 2
-258.223
Jurs Wnsa 3
-22.6436
Jurs Wpsa 1
68.749
Jurs Wpsa 3
5.94051
Num Pi Bonds
0
Tcm Name En
Common Allemanda
Admet Psa 2 D
70.321
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
Es Sum Ss Nh2
0
Es Sum Sss Ch
-1.518
Es Sum Sss Nh
0
Es Sum Ssss C
-0.874
Es Sum Ssss N
0
Nplus O Count
6
Num H Donors
0
Admet Alog P98
0.76
Admet Ext Ppb
-1.64993
Drug Likeness
0.405
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
4
Es Count Dss C
4
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
6
Num Fragments
1
Num Hydrogens
14
Num Ring Bonds
17
Organic Count
21
Rad Of Gyration
2.52488
Shadow Xyfrac
0.65944
Shadow Xzfrac
0.56055
Shadow Yzfrac
0.66718
Strain Energy
17.54
Es Count Ss Ch2
0
Es Count Ss Nh2
0
Es Count Sss Ch
4
Es Count Sss Nh
0
Es Count Ssss C
1
Es Count Ssss N
0
Molecular Mass
290.079
Molecular Sasa
426.828
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
13.5141
Shadow Ylength
7.55272
Shadow Zlength
6.73387
Admet Bbb Level
3
Isomeric Smiles
C/C=C/1\[C@H]2[C@@]3(C=C[C@H]4[C@@H]3[C@@H](O2)OC=C4C(=O)OC)OC1=O
Molecular Savol
377.587
Num Atom Classes
21
Num Bridge Bonds
0
Num H Acceptors
6
Num Repeat Units
0
Admet Ext Cyp2 D6
-5.60736
Admet Solubility
-2.771
Canonical Smiles
CC=C1C2C3(C=CC4C3C(O2)OC=C4C(=O)OC)OC1=O
Herb Alias Names
77-16-7PlurnericinPLUMERICINECHEBI:8274UNII-L0126U506ZPLUMERICIN [MI](+)-PLUMERICINL0126U506ZNSC 112152
Minimized Energy
70.19
Molecular Weight
290.080
Molecular Volume
219.17
Molecular Weight
290.27 g/mol
Molecule Formula
C15H14O6
Num Macro Chains
0
Molecular Formula
C15H14O6
Molecular Formula
C15H14O6
Molecular Formula
C15H14O6
Num Rotatable Bonds
1
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
21
Num Explicit Bonds
24
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
2
Molecular Polar Sasa
94.4526
Num Bridge Head Atoms
0
Num Chain Assemblies
3
Num Meso Stereo Atoms
0
Molecular Solubility
-2.086
Admet Ext Hepatotoxic
-2.36605
Admet Unknown Alog P98
0
Molecular Surface Area
261.61
Num Explicit Hydrogens
0
Num H Donors Lipinski
0
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
3
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
6
Molecular Polar Surface Area
71.06
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.221
Admet Ext Ppb Applicability#Md
20.695
Fda Maximum Daily Dose (Fdamdd)
0.928
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
12.4062
Admet Ext Ppb Applicability#Mdpvalue
0
Molecular Fractional Polar Surface Area
0.271
Admet Ext Hepatotoxic Applicability#Md
10.8362
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.001203
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.010299
Quantitative Estimate Of Drug Likeness（Qed）
0.405