ITCMDBv1
IngredientID 30926

Psi-rhodomyrtoxin

C24H28O7

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Herb: 2Ingredient: 1Links: 2
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
30926
Core Entity Id
37558
Source Entity Count
1
Preferred Name
Psi-rhodomyrtoxin
Name En
Pubchem Id
441926
Smiles Canonical
CCC(C)C(=O)C1=C(C(=C(C2=C1OC3=C2C(=C(C(=C3C(=O)CC(C)C)O)C)O)O)C)O
Molecular Formula
C24H28O7
Molecular Weight
428.4810
Inchikey
VQBYYZVWUPSKDT-UHFFFAOYSA-N
Inchi
InChI=1S/C24H28O7/c1-7-10(4)18(26)17-22(30)12(6)21(29)16-15-20(28)11(5)19(27)14(13(25)8-9(2)3)23(15)31-24(16)17/h9-10,27-30H,7-8H2,1-6H3
Isomeric Smiles
CCC(C)C(=O)C1=C(C(=C(C2=C1OC3=C2C(=C(C(=C3C(=O)CC(C)C)O)C)O)O)C)O
Cas Id
Ob Score
68.4290
Mol Logp
5.4828
Num H Donors
4
Num H Acceptors
7
Num Rotatable Bonds
6
Drug Likeness
0.3830
Polar Surface Area
128.1900
Molecular Volume
361.1700
Alogp
5.7780

Names

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

Name
Psi-Rhodomyrtoxin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Psi-rhodomyrtoxin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Psi-rhodomyrtoxin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
psi-Rhodomyrtoxin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
psi-Rhodomyrtoxin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
2-methyl-1-[1,3,7,9-tetrahydroxy-2,8-dimethyl-6-(3-methylbutanoyl)dibenzofuran-4-yl]butan-1-one
Role
alias
Source
TCMBank
Preferred
No
Name
2-methyl-1-[1,3,7,9-tetrahydroxy-2,8-dimethyl-6-(3-methylbutanoyl)dibenzofuran-4-yl]butan-1-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-methyl-1-[1,3,7,9-tetrahydroxy-2,8-dimethyl-6-(3-methylbutanoyl)dibenzofuran-4-yl]butan-1-one
Role
alias
Source
HERB_v2
Preferred
No
Name
24563-20-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
24563-20-0
Role
alias
Source
HERB_v2
Preferred
No
Name
24563-20-0
Role
alias
Source
TCMBank
Preferred
No
Name
AC1L9BXW
Role
alias
Source
itcmdb_public
Preferred
No
Name
AC1L9BXW
Role
alias
Source
HERB_v2
Preferred
No
Name
AC1L9BXW
Role
alias
Source
TCMBank
Preferred
No
Name
C08951
Role
alias
Source
TCMBank
Preferred
No
Name
C08951
Role
alias
Source
HERB_v2
Preferred
No
Name
C08951
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:10635
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:10635
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:10635
Role
alias
Source
TCMBank
Preferred
No
Name
DTXSID70331671
Role
alias
Source
TCMBank
Preferred
No
Name
DTXSID70331671
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID70331671
Role
alias
Source
itcmdb_public
Preferred
No
Name
Pseudorhodomyrtoxin
Role
alias
Source
TCMBank
Preferred
No
Name
Pseudorhodomyrtoxin
Role
alias
Source
HERB_v2
Preferred
No
Name
Pseudorhodomyrtoxin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Q27108670
Role
alias
Source
itcmdb_public
Preferred
No
Name
Q27108670
Role
alias
Source
HERB_v2
Preferred
No
Name
ZINC00897895
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC00897895
Role
alias
Source
HERB_v2
Preferred
No
Name
ZINC00897895
Role
alias
Source
itcmdb_public
Preferred
No
Name
psi-rhodomyrtoxin
Role
alias
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

2-methyl-1-[1,3,7,9-tetrahydroxy-2,8-dimethyl-6-(3-methylbutanoyl)dibenzofuran-4-yl]butan-1-one24563-20-0AC1L9BXWC08951CHEBI:10635DTXSID70331671PseudorhodomyrtoxinQ27108670ZINC00897895

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN041108
Npass
NPC240690
Tcmid
31916
Tcmsp
MOL005138
Sym Map
SMIT06939SMIT19465
Pub Chem
441926
Tcmbank
TCMBANKIN041510
Etcm Ingredient
psi-Rhodomyrtoxin
Itcmdb Generated
ITX-INGREDIENT-1CD2B275B9FA

Attributes

Merged source attributes and domain-specific metadata.

Ic
3.71985
Jx
2.50375
Jy
2.60646
Bic
0.68766
Cic
1.23434
Phi
6.08082
Sic
0.75084
Log D
5.778
Sc 0
31
Sc 1
33
Sc 2
51
Alog P
5.778
Chi 0
23.3589
Chi 1
14.4325
Chi 2
13.879
In Ch I
InChI=1S/C24H28O7/c1-7-10(4)18(26)17-22(30)12(6)21(29)16-15-20(28)11(5)19(27)14(13(25)8-9(2)3)23(15)31-24(16)17/h9-10,27-30H,7-8H2,1-6H3
Mol Wt
428.4810000000002
Pmi X
382.526
Energy
72.28
Sc 3 C
16
Sc 3 P
74
Smiles
CCC(C)C(=O)C1=C(C(=C(C2=C1OC3=C2C(=C(C(=C3C(=O)CC(C)C)O)C)O)O)C)O
Zagreb
168
Chi 3 C
2.94341
Chi 3 P
12.3611
Chi V 0
18.5825
Chi V 1
10.3588
Chi V 2
8.59943
Kappa 1
25.6198
Kappa 2
9.70011
Kappa 3
4.2951
Mol Log P
5.482840000000007
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
116.47
Chi 3 Ch
0
Dipole X
1.23887
Dipole Y
0.13253
Dipole Z
0.10424
Iac Mean
1.40304
In Ch Ikey
VQBYYZVWUPSKDT-UHFFFAOYSA-N
Is Chiral
0
Ob Score
68.4289695368.4289768.429
Suppress
1
Chi V 3 C
1.56913
Chi V 3 P
5.90924
Es Sum D O
25.995
Es Sum T N
0
E Adj Equ
488.507
E Adj Mag
680.587
Hba Count
3
Hbd Count
4
Iac Total
82.7794
Jurs Rasa
0.75067
Jurs Rncg
0.13162
Jurs Rncs
3.46935
Jurs Rpcg
0.14001
Jurs Rpcs
0.87923
Jurs Rpsa
0.24932
Jurs Sasa
622.259
Jurs Tasa
467.112
Jurs Tpsa
155.148
Num Atoms
31
Num Bonds
33
Num Rings
3
Shadow Xy
121.595
Shadow Xz
53.5432
Shadow Yz
38.1308
Shadow Nu
3.61555
V Adj Equ
346.895
V Adj Mag
398.93
Mol2 Path
/TCM_database/2003_3d_all/7337.mol2
Reference
658
Chi V 3 Ch
0
Dipole Mag
1.25029
Es Sum Aa N
0
Es Sum Aa O
5.884
Es Sum D Nh
0
Es Sum Dd C
0
Es Sum Ds N
0
Es Sum S Oh
42.912
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
23.0909
Kappa 2 Am
8.16363
Kappa 3 Am
3.47359
Num Hdonors
4
Num Chains
12
Num Rings3
0
Num Rings4
0
Num Rings5
1
Num Rings6
2
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
-0.202
Es Sum Aas C
-1.674
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-0.78
Es Sum S Ch3
10.153
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-407.301
Jurs Dpsa 3
79.3458
Jurs Fnsa 1
0.82727
Jurs Fnsa 2
-2.26132
Jurs Fnsa 3
-0.11447
Jurs Fpsa 1
0.17272
Jurs Fpsa 2
0.21032
Jurs Fpsa 3
0.01304
Jurs Pnsa 1
514.78
Jurs Pnsa 2
-1407.13
Jurs Pnsa 3
-71.2257
Jurs Ppsa 1
107.479
Jurs Ppsa 3
8.12015
Jurs Wnsa 1
320.327
Jurs Wnsa 2
-875.597
Jurs Wnsa 3
-44.3208
Jurs Wpsa 1
66.8799
Jurs Wpsa 3
5.05284
Num Pi Bonds
0
Admet Psa 2 D
130.417
Es Count Aa N
0
Es Count Aa O
1
Es Count D Nh
0
Es Count Dd C
0
Es Count Ds N
0
Es Count S Oh
4
Es Count Ss O
0
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
0.64
Es Sum Ss Nh2
0
Es Sum Sss Ch
-0.432
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
7
Num H Donors
4
Admet Alog P98
5.778
Admet Ext Ppb
1.51402
Drug Likeness
0.383
Es Count Aa Ch
0
Es Count Aa Nh
0
Es Count Aaa C
4
Es Count Aas C
8
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
0
Es Count Dss C
2
Es Count S Ch3
6
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
7
Num Fragments
1
Num Hydrogens
28
Num Ring Bonds
15
Organic Count
31
Rad Of Gyration
3.09232
Shadow Xyfrac
0.64786
Shadow Xzfrac
0.70134
Shadow Yzfrac
0.73455
Strain Energy
47.56
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
428.184
Molecular Sasa
633.837
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
16.614
Shadow Ylength
11.2968
Shadow Zlength
4.59514
Admet Bbb Level
4
Isomeric Smiles
CCC(C)C(=O)C1=C(C(=C(C2=C1OC3=C2C(=C(C(=C3C(=O)CC(C)C)O)C)O)O)C)O
Molecular Savol
555.605
Molecule Weight
428.52
Num Atom Classes
30
Num Bridge Bonds
0
Num H Acceptors
6
Num Repeat Units
0
Admet Ext Cyp2 D6
-2.94692
Admet Solubility
-6.127
Canonical Smiles
CCC(C)C(=O)C1=C(C(=C(C2=C1OC3=C2C(=C(C(=C3C(=O)CC(C)C)O)C)O)O)C)O
Herb Alias Names
24563-20-0Pseudorhodomyrtoxin2-methyl-1-[1,3,7,9-tetrahydroxy-2,8-dimethyl-6-(3-methylbutanoyl)dibenzofuran-4-yl]butan-1-oneC08951ZINC00897895AC1L9BXWCHEBI:10635DTXSID70331671Q27108670
Minimized Energy
24.72
Molecular Weight
428.180
Molecular Volume
361.17
Molecular Weight
428.5 g/mol
Num Macro Chains
0
Molecular Formula
C24H28O7
Molecular Formula
C24H28O7
Molecular Formula
C24H28O7
Num Rotatable Bonds
6
Num Aromatic Bonds
15
Num Aromatic Rings
3
Num Explicit Atoms
31
Num Explicit Bonds
33
Num Negative Atoms
0
Num Positive Atoms
0
Link Ingredient Id
6939.0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
6
Molecular Polar Sasa
229.075
Num Bridge Head Atoms
0
Num Chain Assemblies
8
Num Meso Stereo Atoms
0
Molecular Solubility
-4.313
Admet Ext Hepatotoxic
2.22469
Admet Unknown Alog P98
0
Molecular Surface Area
450.39
Num Explicit Hydrogens
0
Num H Donors Lipinski
4
Num Pseudo Stereo Atoms
0
Admet Absorption Level
2
Admet Solubility Level
1
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
7
Molecular Polar Surface Area
128.19
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.361
Admet Ext Ppb Applicability#Md
15.3641
Fda Maximum Daily Dose (Fdamdd)
0.482
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
18.4646
Admet Ext Ppb Applicability#Mdpvalue
0
Molecular Fractional Polar Surface Area
0.284
Admet Ext Hepatotoxic Applicability#Md
12.4468
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0
Admet Ext Hepatotoxic Applicability#Mdpvalue
2.4e-05
Quantitative Estimate Of Drug Likeness（Qed）
0.383