ITCMDBv1
IngredientID 29745

Phrymarolin-ii

C23H22O10

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Herb: 3Ingredient: 1Target: 7Links: 10
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
29745
Core Entity Id
36245
Source Entity Count
1
Preferred Name
Phrymarolin-ii
Name En
Pubchem Id
162931671
Smiles Canonical
CC(=O)OC12COC(C1COC2OC3=CC4=C(C=C3)OCO4)C5=CC6=C(C=C5OC)OCO6
Molecular Formula
C23H22O10
Molecular Weight
458.4190
Inchikey
CXBGSWYZVZJURE-FNOORWRPSA-N
Inchi
InChI=1S/C23H22O10/c1-12(24)33-23-9-27-21(14-6-19-20(31-11-30-19)7-17(14)25-2)15(23)8-26-22(23)32-13-3-4-16-18(5-13)29-10-28-16/h3-7,15,21-22H,8-11H2,1-2H3/t15-,21-,22-,23-/m1/s1
Isomeric Smiles
CC(=O)O[C@]12CO[C@@H]([C@H]1CO[C@@H]2OC3=CC4=C(C=C3)OCO4)C5=CC6=C(C=C5OC)OCO6
Cas Id
23720-86-7
Ob Score
5.2486
Mol Logp
2.5773
Num H Donors
0
Num H Acceptors
10
Num Rotatable Bonds
5
Drug Likeness
0.6220
Polar Surface Area
100.1400
Molecular Volume
341.6200
Alogp
2.3010

Names

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

Name
Phrymarolin ii
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Phrymarolin ii
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Phrymarolin-II
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Phrymarolin-Ii
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
phrymarolin ii
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(+/-)-Phrymarolin II
Role
alias
Source
itcmdb_public
Preferred
No
Name
(??)-Phrymarolin II
Role
alias
Source
HERB_v2
Preferred
No
Name
23720-86-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
23720-86-7
Role
alias
Source
HERB_v2
Preferred
No
Name
AC1NSZLL
Role
alias
Source
TCMBank
Preferred
No
Name
AKOS040757599
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS040757599
Role
alias
Source
HERB_v2
Preferred
No
Name
DA-48603
Role
alias
Source
itcmdb_public
Preferred
No
Name
DA-48603
Role
alias
Source
HERB_v2
Preferred
No
Name
[(3R)-3-(1,3-benzodioxol-5-yloxy)-6-(6-methoxy-1,3-benzodioxol-5-yl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]furan-3a-yl] acetate
Role
alias
Source
TCMBank
Preferred
No
Name
[(3R,3aS,6S,6aR)-3-(1,3-benzodioxol-5-yloxy)-6-(6-methoxy-1,3-benzodioxol-5-yl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]furan-3a-yl] acetate
Role
alias
Source
HERB_v2
Preferred
No
Name
[(3R,3aS,6S,6aR)-3-(1,3-benzodioxol-5-yloxy)-6-(6-methoxy-1,3-benzodioxol-5-yl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]furan-3a-yl] acetate
Role
alias
Source
itcmdb_public
Preferred
No
Name
phrymarolin-ii
Role
alias
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

Phrymarolin ii(+/-)-Phrymarolin II(??)-Phrymarolin II23720-86-7AC1NSZLLAKOS040757599DA-48603[(3R)-3-(1,3-benzodioxol-5-yloxy)-6-(6-methoxy-1,3-benzodioxol-5-yl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]furan-3a-yl] acetate[(3R,3aS,6S,6aR)-3-(1,3-benzodioxol-5-yloxy)-6-(6-methoxy-1,3-benzodioxol-5-yl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]furan-3a-yl] acetate

Cross References

Trusted external identifiers retained for this final record.

Cas
23720-86-7
Herb
HBIN039638HBIN039639
Npass
NPC124800
Tcmid
1718931798
Tcmsp
MOL001626
Sym Map
SMIT04011SMIT19432
Pub Chem
162931671
Tcmbank
TCMBANKIN036940TCMBANKIN049274
Etcm Ingredient
Phrymarolin-II
Itcmdb Generated
ITX-INGREDIENT-17211E3E4128

Attributes

Merged source attributes and domain-specific metadata.

Ic
3.87078
Jx
1.24591
Jy
1.34749
Bic
0.70482
Cic
1.1736
Phi
5.29355
Sic
0.76734
Log D
2.301
Sc 0
33
Sc 1
38
Sc 2
57
Alog P
2.301
Chi 0
22.5788
Chi 1
16.0696
Chi 2
15.0349
In Ch I
InChI=1S/C23H22O10/c1-12(24)33-23-9-27-21(14-6-19-20(31-11-30-19)7-17(14)25-2)15(23)8-26-22(23)32-13-3-4-16-18(5-13)29-10-28-16/h3-7,15,21-22H,8-11H2,1-2H3/t15-,21-,22-,23-/m1/s1
Mol Wt
458.4190000000003
Pmi X
235.229
Energy
123.34
Sc 3 C
15
Sc 3 P
83
Smiles
CC(=O)OC12COC(C1COC2OC3=CC4=C(C=C3)OCO4)C5=CC6=C(C=C5OC)OCO6
Zagreb
190
Chi 3 C
2.50443
Chi 3 P
13.3187
Chi V 0
18.0297
Chi V 1
10.5384
Chi V 2
8.13229
Kappa 1
23.4017
Kappa 2
9.46506
Kappa 3
4.18057
Mol Log P
2.577300000000001
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
107.248
Chi 3 Ch
0
Dipole X
-0.96122
Dipole Y
-0.80977
Dipole Z
-1.54657
Iac Mean
1.50192
In Ch Ikey
CXBGSWYZVZJURE-FNOORWRPSA-N
Is Chiral
0
Ob Score
5.2485825.2485821615.249
Suppress
1
Admet Bbb
-0.988
Chi V 3 C
1.1159
Chi V 3 P
6.26006
Es Sum D O
12.121
Es Sum T N
0
E Adj Equ
575.375
E Adj Mag
778.949
Hba Count
10
Hbd Count
0
Iac Total
82.6061
Jurs Rasa
0.72536
Jurs Rncg
0.11243
Jurs Rncs
1.73479
Jurs Rpcg
0.13593
Jurs Rpcs
0.49248
Jurs Rpsa
0.27463
Jurs Sasa
638.974
Jurs Tasa
463.489
Jurs Tpsa
175.485
Num Atoms
33
Num Bonds
38
Num Rings
6
Shadow Xy
114.739
Shadow Xz
74.0574
Shadow Yz
43.2708
Shadow Nu
3.12771
V Adj Equ
397.632
V Adj Mag
474.842
Mol2 Path
/TCM_database/2003_3d_all/6817.mol2/TCM_database/2007_3d_all/17203.mol2
Reference
6
Chi V 3 Ch
0
Dipole Mag
1.99286
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
51.573
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
21.2945
Kappa 2 Am
8.20341
Kappa 3 Am
3.5134
Num Hdonors
0
Num Chains
5
Num Rings3
0
Num Rings4
0
Num Rings5
4
Num Rings6
2
Num Rings7
0
Num Rings8
0
Es Count D O
1
Es Count T N
0
Es Sum Aa Ch
8.826
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
4.269
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-0.453
Es Sum S Ch3
2.932
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
148.401
Jurs Dpsa 3
86.7901
Jurs Fnsa 1
0.38387
Jurs Fnsa 2
-1.26206
Jurs Fnsa 3
-0.08788
Jurs Fpsa 1
0.61612
Jurs Fpsa 2
1.17149
Jurs Fpsa 3
0.04795
Jurs Pnsa 1
245.286
Jurs Pnsa 2
-806.417
Jurs Pnsa 3
-56.1471
Jurs Ppsa 1
393.688
Jurs Ppsa 3
30.643
Jurs Wnsa 1
156.732
Jurs Wnsa 2
-515.28
Jurs Wnsa 3
-35.8765
Jurs Wpsa 1
251.556
Jurs Wpsa 3
19.5801
Num Pi Bonds
0
Admet Psa 2 D
97.671
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
9
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
0.646
Es Sum Ss Nh2
0
Es Sum Sss Ch
-1.69
Es Sum Sss Nh
0
Es Sum Ssss C
-1.145
Es Sum Ssss N
0
Nplus O Count
10
Num H Donors
0
Admet Alog P98
2.301
Admet Ext Ppb
4.46619
Drug Likeness
0.622
Es Count Aa Ch
5
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
7
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
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
10
Num Fragments
1
Num Hydrogens
22
Num Ring Bonds
29
Organic Count
33
Rad Of Gyration
5.21836
Shadow Xyfrac
0.50383
Shadow Xzfrac
0.59154
Shadow Yzfrac
0.59428
Strain Energy
66.68
Es Count Ss Ch2
4
Es Count Ss Nh2
0
Es Count Sss Ch
3
Es Count Sss Nh
0
Es Count Ssss C
1
Es Count Ssss N
0
Molecular Mass
458.121
Molecular Sasa
636.095
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
19.7882
Shadow Ylength
11.5085
Shadow Zlength
6.32671
Admet Bbb Level
3
Isomeric Smiles
CC(=O)O[C@]12CO[C@@H]([C@H]1CO[C@@H]2OC3=CC4=C(C=C3)OCO4)C5=CC6=C(C=C5OC)OCO6
Molecular Savol
559.395
Molecule Weight
458.45
Num Atom Classes
33
Num Bridge Bonds
0
Num H Acceptors
10
Num Repeat Units
0
Admet Ext Cyp2 D6
-4.81133
Admet Solubility
-4.108
Canonical Smiles
CC(=O)OC12COC(C1COC2OC3=CC4=C(C=C3)OCO4)C5=CC6=C(C=C5OC)OCO6
Herb Alias Names
23720-86-7(??)-Phrymarolin II(+/-)-Phrymarolin IIAKOS040757599DA-48603[(3R,3aS,6S,6aR)-3-(1,3-benzodioxol-5-yloxy)-6-(6-methoxy-1,3-benzodioxol-5-yl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]furan-3a-yl] acetate
Minimized Energy
56.66
Molecular Weight
458.120
Molecular Volume
341.62
Molecular Weight
458.41
Num Macro Chains
0
Molecular Formula
C23H22O10
Molecular Formula
C23H22O10
Molecular Formula
C23H22O10
Num Rotatable Bonds
5
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
33
Num Explicit Bonds
38
Num Negative Atoms
0
Num Positive Atoms
0
Link Ingredient Id
4011.0
Num Macro Residues
0
Num Ring Assemblies
3
Num Rotatable Bonds
6
Molecular Polar Sasa
97.7669
Num Bridge Head Atoms
0
Num Chain Assemblies
4
Num Meso Stereo Atoms
0
Molecular Solubility
-2.785
Admet Ext Hepatotoxic
0.722392
Admet Unknown Alog P98
0
Molecular Surface Area
416.12
Num Explicit Hydrogens
0
Num H Donors Lipinski
0
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
2
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
10
Molecular Polar Surface Area
100.14
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.153
Admet Ext Ppb Applicability#Md
18.6681
Fda Maximum Daily Dose (Fdamdd)
0.849
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
13.247
Admet Ext Ppb Applicability#Mdpvalue
0
Molecular Fractional Polar Surface Area
0.24
Admet Ext Hepatotoxic Applicability#Md
12.0951
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000169
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.000109
Quantitative Estimate Of Drug Likeness（Qed）
0.622