ITCMDBv1
IngredientID 20700

Grandisin

C24H32O7

Back to Browse

Relationship Network

Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.

Click a node to open it in a new tab
Herb: 3Ingredient: 1Target: 3Links: 6
Arranging relationship network...

Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
20700
Core Entity Id
26190
Source Entity Count
1
Preferred Name
Grandisin
Name En
Pubchem Id
10048436
Smiles Canonical
CC1C(C(OC1C2=CC(=C(C(=C2)OC)OC)OC)C3=CC(=C(C(=C3)OC)OC)OC)C
Molecular Formula
C24H32O7
Molecular Weight
432.5130
Inchikey
ZPINJJOPURFFNV-WJWAULOUSA-N
Inchi
InChI=1S/C24H32O7/c1-13-14(2)22(16-11-19(27-5)24(30-8)20(12-16)28-6)31-21(13)15-9-17(25-3)23(29-7)18(10-15)26-4/h9-14,21-22H,1-8H3/t13-,14-,21-,22-/m0/s1
Isomeric Smiles
C[C@H]1[C@@H]([C@H](O[C@@H]1C2=CC(=C(C(=C2)OC)OC)OC)C3=CC(=C(C(=C3)OC)OC)OC)C
Cas Id
Ob Score
Mol Logp
4.8230
Num H Donors
0
Num H Acceptors
7
Num Rotatable Bonds
8
Drug Likeness
0.5920
Polar Surface Area
46.1500
Molecular Volume
323.1000
Alogp
4.3080

Names

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

Name
Grandisin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Grandisin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Grandisin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
grandisin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
DA MU JIANG ZI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Grand Litse*
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(2S,3S,4S,5S)-3,4-dimethyl-2,5-bis(3,4,5-trimethoxyphenyl)oxolane
Role
alias
Source
HERB_v2
Preferred
No
Name
(2S,3S,4S,5S)-3,4-dimethyl-2,5-bis(3,4,5-trimethoxyphenyl)oxolane
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2S,3S,4S,5S)-3,4-dimethyl-2,5-bis(3,4,5-trimethoxyphenyl)tetrahydrofuran
Role
alias
Source
HERB_v2
Preferred
No
Name
(2S,3S,4S,5S)-3,4-dimethyl-2,5-bis(3,4,5-trimethoxyphenyl)tetrahydrofuran
Role
alias
Source
itcmdb_public
Preferred
No
Name
53250-50-3
Role
alias
Source
HERB_v2
Preferred
No
Name
53250-50-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
AC1L9DK8
Role
alias
Source
itcmdb_public
Preferred
No
Name
AC1L9DK8
Role
alias
Source
HERB_v2
Preferred
No
Name
C10622
Role
alias
Source
itcmdb_public
Preferred
No
Name
C10622
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:5535
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:5535
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID40967805
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID40967805
Role
alias
Source
HERB_v2
Preferred
No
Name
Furan, tetrahydro-3,4-dimethyl-2,5-bis(3,4,5-trimethoxyphenyl)-, (2alpha,3beta,4alpha,5beta)-(-)-
Role
alias
Source
HERB_v2
Preferred
No
Name
Furan, tetrahydro-3,4-dimethyl-2,5-bis(3,4,5-trimethoxyphenyl)-, (2alpha,3beta,4alpha,5beta)-(-)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
ZINC04098808
Role
alias
Source
itcmdb_public
Preferred
No
Name
ZINC04098808
Role
alias
Source
HERB_v2
Preferred
No

Aliases

Additional names normalized into the restored final schema.

DA MU JIANG ZIGrand Litse*(2S,3S,4S,5S)-3,4-dimethyl-2,5-bis(3,4,5-trimethoxyphenyl)oxolane(2S,3S,4S,5S)-3,4-dimethyl-2,5-bis(3,4,5-trimethoxyphenyl)tetrahydrofuran53250-50-3AC1L9DK8C10622CHEBI:5535DTXSID40967805Furan, tetrahydro-3,4-dimethyl-2,5-bis(3,4,5-trimethoxyphenyl)-, (2alpha,3beta,4alpha,5beta)-(-)-ZINC04098808

Cross References

Trusted external identifiers retained for this final record.

Hit
C0525
Herb
HBIN028383
Npass
NPC186845
Tcmid
8978
Pub Chem
10048436442876
Tcmbank
TCMBANKIN046330
Etcm Ingredient
grandisin
Itcmdb Generated
ITX-INGREDIENT-DB832585D75E

Attributes

Merged source attributes and domain-specific metadata.

Ic
3.19933
Jx
1.82944
Jy
1.92289
Bic
0.62373
Cic
1.55555
Phi
6.29395
Sic
0.67285
Log D
4.308
Sc 0
27
Sc 1
29
Sc 2
41
Alog P
4.308
Chi 0
19.5517
Chi 1
13.0319
Chi 2
11.1012
In Ch I
InChI=1S/C24H32O7/c1-13-14(2)22(16-11-19(27-5)24(30-8)20(12-16)28-6)31-21(13)15-9-17(25-3)23(29-7)18(10-15)26-4/h9-14,21-22H,1-8H3/t13-,14-,21-,22-/m0/s1
Mol Wt
432.5130000000002
Pmi X
205.041
Energy
57.94
Sc 3 C
10
Sc 3 P
58
Zagreb
140
37 Flag
37
Chi 3 C
1.65706
Chi 3 P
10.3937
Chi V 0
16.8147
Chi V 1
9.12901
Chi V 2
6.92435
C Count
22
Kappa 1
21.7027
Kappa 2
9.66686
Kappa 3
4.45184
Mol Log P
4.823000000000004
N Count
0
O Count
5
P Count
0
Sc 3 Ch
0
S Count
0
Alog P Mr
103.914
Chi 3 Ch
0
Dipole X
-0.17908
Dipole Y
-0.40926
Dipole Z
0.00301
Iac Mean
1.33912
In Ch Ikey
ZPINJJOPURFFNV-WJWAULOUSA-N
Is Chiral
0
Admet Bbb
0.471
Chi V 3 C
0.94913
Chi V 3 P
5.5499
Es Sum D O
0
Es Sum T N
0
E Adj Equ
387.726
E Adj Mag
521.319
Hba Count
5
Hbd Count
0
Iac Total
73.6517
Jurs Rasa
0.86947
Jurs Rncg
0.17135
Jurs Rncs
1.87269
Jurs Rpcg
0.13797
Jurs Rpcs
0.9664
Jurs Rpsa
0.13052
Jurs Sasa
602.516
Jurs Tasa
523.87
Jurs Tpsa
78.6453
Num Atoms
27
Num Bonds
29
Num Rings
3
Shadow Xy
110.242
Shadow Xz
56.0575
Shadow Yz
35.5044
Shadow Nu
4.14902
Tcm Name2
DA MU JIANG ZI
V Adj Equ
292.06
V Adj Mag
339.763
Mol2 Path
/TCM_database/2007_3d_all/08979.mol2
Reference
658
Chi V 3 Ch
0
Dipole Mag
0.44672
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
28.117
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
19.9867
Kappa 2 Am
8.5025
Kappa 3 Am
3.79063
Num Hdonors
0
Num Chains
8
Num Rings3
0
Num Rings4
0
Num Rings5
1
Num Rings6
2
Num Rings7
0
Num Rings8
0
Es Count D O
0
Es Count T N
0
Es Sum Aa Ch
11.961
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
5.054
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
Es Sum S Ch3
11.035
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-6.912
Jurs Dpsa 3
52.2577
Jurs Fnsa 1
0.50573
Jurs Fnsa 2
-1.07715
Jurs Fnsa 3
-0.06138
Jurs Fpsa 1
0.49426
Jurs Fpsa 2
0.37664
Jurs Fpsa 3
0.02535
Jurs Pnsa 1
304.714
Jurs Pnsa 2
-648.997
Jurs Pnsa 3
-36.9817
Jurs Ppsa 1
297.802
Jurs Ppsa 3
15.276
Jurs Wnsa 1
183.595
Jurs Wnsa 2
-391.031
Jurs Wnsa 3
-22.282
Jurs Wpsa 1
179.43
Jurs Wpsa 3
9.20405
Num Pi Bonds
0
Tcm Name En
Grand Litse*
Admet Psa 2 D
44.65
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
5
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
0
Es Sum Ss Nh2
0
Es Sum Sss Ch
0.664
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
4.308
Admet Ext Ppb
2.35747
Drug Likeness
0.592
Es Count Aa Ch
6
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
6
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
0
Es Count Dss C
0
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
17
Organic Count
27
Rad Of Gyration
3.75786
Shadow Xyfrac
0.57325
Shadow Xzfrac
0.72222
Shadow Yzfrac
0.76599
Strain Energy
34.33
Es Count Ss Ch2
0
Es Count Ss Nh2
0
Es Count Sss Ch
4
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
372.194
Molecular Sasa
603.504
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
17.9454
Shadow Ylength
10.7164
Shadow Zlength
4.32522
Admet Bbb Level
1
Isomeric Smiles
C[C@H]1[C@@H]([C@H](O[C@@H]1C2=CC(=C(C(=C2)OC)OC)OC)C3=CC(=C(C(=C3)OC)OC)OC)C
Molecular Savol
523.199
Num Atom Classes
14
Num Bridge Bonds
0
Num H Acceptors
5
Num Repeat Units
0
Admet Ext Cyp2 D6
0.812036
Admet Solubility
-5.317
Canonical Smiles
CC1C(C(OC1C2=CC(=C(C(=C2)OC)OC)OC)C3=CC(=C(C(=C3)OC)OC)OC)C
Herb Alias Names
53250-50-3(2S,3S,4S,5S)-3,4-dimethyl-2,5-bis(3,4,5-trimethoxyphenyl)oxolane(2S,3S,4S,5S)-3,4-dimethyl-2,5-bis(3,4,5-trimethoxyphenyl)tetrahydrofuranC10622AC1L9DK8DTXSID40967805CHEBI:5535Furan, tetrahydro-3,4-dimethyl-2,5-bis(3,4,5-trimethoxyphenyl)-, (2alpha,3beta,4alpha,5beta)-(-)-ZINC04098808
Minimized Energy
23.61
Molecular Weight
432.210
Molecular Volume
323.1
Molecular Weight
372.455
Num Macro Chains
0
Molecular Formula
C24H32O7
Molecular Formula
C24H32O7
Num Rotatable Bonds
8
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
27
Num Explicit Bonds
29
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
3
Num Rotatable Bonds
6
Molecular Polar Sasa
46.8049
Num Bridge Head Atoms
0
Num Chain Assemblies
8
Num Meso Stereo Atoms
4
Molecular Solubility
-5.543
Admet Ext Hepatotoxic
-2.23968
Admet Unknown Alog P98
0
Molecular Surface Area
406.61
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
5
Molecular Polar Surface Area
46.15
Admet Ext Cyp2 D6#Prediction
1
Molecular Fractional Polar Sasa
0.077
Admet Ext Ppb Applicability#Md
8.55574
Fda Maximum Daily Dose (Fdamdd)
0.070
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
13.6331
Admet Ext Ppb Applicability#Mdpvalue
0.999629
Molecular Fractional Polar Surface Area
0.113
Admet Ext Hepatotoxic Applicability#Md
9.81772
Admet Ext Cyp2 D6 Applicability#Mdpvalue
6.6e-05
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.13103
Quantitative Estimate Of Drug Likeness（Qed）
0.592