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Herb: 1Ingredient: 1Target: 12Links: 13
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Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 28822
- Core Entity Id
- 35222
- Source Entity Count
- 1
- Preferred Name
- Oxydihydromorusin
- Name En
- Pubchem Id
- 5481968
- Smiles Canonical
- CC1(C=CC2=C(O1)C=C(C3=C2OC(=C(C3=O)CCC(C)(C)O)C4=C(C=C(C=C4)O)O)O)C
- Molecular Formula
- C25H26O7
- Molecular Weight
- 438.4760
- Inchikey
- AFOKZNPZDXHDHD-UHFFFAOYSA-N
- Inchi
- InChI=1S/C25H26O7/c1-24(2,30)9-7-16-21(29)20-18(28)12-19-15(8-10-25(3,4)32-19)23(20)31-22(16)14-6-5-13(26)11-17(14)27/h5-6,8,10-12,26-28,30H,7,9H2,1-4H3
- Isomeric Smiles
- CC1(C=CC2=C(O1)C=C(C3=C2OC(=C(C3=O)CCC(C)(C)O)C4=C(C=C(C=C4)O)O)O)C
- Cas Id
- 62949-93-3
- Ob Score
- 13.6735
- Mol Logp
- 4.4645
- Num H Donors
- 4
- Num H Acceptors
- 7
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.4740
- Polar Surface Area
- 116.4500
- Molecular Volume
- 354.3100
- Alogp
- 3.8920
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Oxydihydromorusin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Oxydihydromorusin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Oxydihydromorusin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Oxydihydromorusin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Oxydihydromorusin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Morus spp.
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
2-(2,4-Dihydroxy-phenyl)-5-hydroxy-3-(3-hydroxy-3-methyl-butyl)-8,8-dimethyl-8H-benzo(1,2-b:4,3-b')dipyran-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-(2,4-Dihydroxy-phenyl)-5-hydroxy-3-(3-hydroxy-3-methyl-butyl)-8,8-dimethyl-8H-benzo(1,2-b:4,3-b')dipyran-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
2-(2,4-dihydroxyphenyl)-5-hydroxy-3-(3-hydroxy-3-methylbutyl)-8,8-dimethylpyrano[2,3-h]chromen-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
2-(2,4-dihydroxyphenyl)-5-hydroxy-3-(3-hydroxy-3-methylbutyl)-8,8-dimethylpyrano[2,3-h]chromen-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
62949-93-3
Role
alias
Source
HERB_v2
Preferred
No
Name
62949-93-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL1719948
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL1719948
Role
alias
Source
HERB_v2
Preferred
No
Name
IA6I4SG21V
Role
alias
Source
itcmdb_public
Preferred
No
Name
IA6I4SG21V
Role
alias
Source
HERB_v2
Preferred
No
Name
Morusinol
Role
alias
Source
itcmdb_public
Preferred
No
Name
Morusinol
Role
alias
Source
HERB_v2
Preferred
No
Name
Oxydihydromorusi
Role
alias
Source
itcmdb_public
Preferred
No
Name
Oxydihydromorusi
Role
alias
Source
HERB_v2
Preferred
No
Name
Oxyhydromorusin
Role
alias
Source
HERB_v2
Preferred
No
Name
Oxyhydromorusin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Oxydiphydromorusin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
oxydiphydromorusin
Role
preferred
Source
TCMBank
Preferred
Yes
Aliases
Additional names normalized into the restored final schema.
Morus spp.2-(2,4-Dihydroxy-phenyl)-5-hydroxy-3-(3-hydroxy-3-methyl-butyl)-8,8-dimethyl-8H-benzo(1,2-b:4,3-b')dipyran-4-one2-(2,4-dihydroxyphenyl)-5-hydroxy-3-(3-hydroxy-3-methylbutyl)-8,8-dimethylpyrano[2,3-h]chromen-4-one62949-93-3CHEMBL1719948IA6I4SG21VMorusinolOxydihydromorusiOxyhydromorusinOxydiphydromorusin
Cross References
Trusted external identifiers retained for this final record.
Cas
62949-93-3
Herb
HBIN038480HBIN035794HBIN038481
Npass
NPC217083
Tcmid
38369
Tcmsp
MOL012722
Sym Map
SMIT13456SMIT25912
Tcm Id
254124868
Pub Chem
5481968
Tcmbank
TCMBANKIN044190TCMBANKIN059484TCMBANKIN019218
Etcm Ingredient
Oxydihydromorusin
Itcmdb Generated
ITX-INGREDIENT-5F6730C461D8ITX-INGREDIENT-8C547C08E60AITX-INGREDIENT-E684D4B30C2B
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.9375
Jx
1.80064
Jy
1.87673
Bic
0.72563
Cic
1.0625
Phi
5.61224
Sic
0.7875
Log D
3.324
Sc 0
32
Sc 1
35
Sc 2
55
Type
Other ingredients
Alog P
3.892
Chi 0
23.4219
Chi 1
14.8608
Chi 2
15.8664
In Ch I
InChI=1S/C25H26O7/c1-24(2,30)9-7-16-21(29)20-18(28)12-19-15(8-10-25(3,4)32-19)23(20)31-22(16)14-6-5-13(26)11-17(14)27/h5-6,8,10-12,26-28,30H,7,9H2,1-4H3
Mol Wt
438.4760000000001
Pmi X
448.811
Cas Id
62949-93-3
Energy
53.03
Sc 3 C
19
Sc 3 P
70
Smiles
CC1(C=CC2=C(O1)C=C(C3=C2OC(=C(C3=O)CCC(C)(C)O)C4=C(C=C(C=C4)O)O)O)C
Zagreb
180
37 Flag
37
Chi 3 C
4.67848
Chi 3 P
11.6029
Chi V 0
18.5466
Chi V 1
10.5952
Chi V 2
9.65389
C Count
25
Kappa 1
25.1037
Kappa 2
9.22314
Kappa 3
5.32653
Mol Log P
4.464500000000007
N Count
0
O Count
7
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
119.582
Chi 3 Ch
0
Dipole X
6.31421
Dipole Y
1.95861
Dipole Z
1.17379
Iac Mean
1.40099
In Ch Ikey
AFOKZNPZDXHDHD-UHFFFAOYSA-N
Is Chiral
0
Ob Score
13.673509613.674
Suppress
0
Chi V 3 C
2.3983
Chi V 3 P
5.86661
Es Sum D O
13.612
Es Sum T N
0
E Adj Equ
533.841
E Adj Mag
745.95
Hba Count
3
Hbd Count
3
Iac Total
84.0596
Jurs Rasa
0.68726
Jurs Rncg
0.13839
Jurs Rncs
6.10938
Jurs Rpcg
0.16835
Jurs Rpcs
0.9352
Jurs Rpsa
0.31273
Jurs Sasa
628.355
Jurs Tasa
431.849
Jurs Tpsa
196.506
Num Atoms
32
Num Bonds
35
Num Rings
4
Shadow Xy
113.339
Shadow Xz
61.5968
Shadow Yz
48.1881
Shadow Nu
2.67458
Tcm Name2
Morus spp.
V Adj Equ
368.406
V Adj Mag
429.05
Mol2 Path
/TCM_database/2007_3d_all/16445.mol2
Reference
2961
Chi V 3 Ch
0
Dipole Mag
6.7144
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
41.141
Es Sum Ss O
12.246
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
22.7915
Kappa 2 Am
7.87977
Kappa 3 Am
4.43767
Num Hdonors
4
Num Chains
10
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
4
Num Rings7
0
Num Rings8
0
Es Count D O
1
Es Count T N
0
Es Sum Aa Ch
5.533
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
0.953
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
3.642
Es Sum Dss C
-0.342
Es Sum S Ch3
7.053
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-483.439
Jurs Dpsa 3
87.4513
Jurs Fnsa 1
0.88468
Jurs Fnsa 2
-2.49593
Jurs Fnsa 3
-0.12968
Jurs Fpsa 1
0.11531
Jurs Fpsa 2
0.11898
Jurs Fpsa 3
0.00949
Jurs Pnsa 1
555.897
Jurs Pnsa 2
-1568.33
Jurs Pnsa 3
-81.4834
Jurs Ppsa 1
72.4579
Jurs Ppsa 3
5.9679
Jurs Wnsa 1
349.301
Jurs Wnsa 2
-985.465
Jurs Wnsa 3
-51.2005
Jurs Wpsa 1
45.5292
Jurs Wpsa 3
3.74996
Num Pi Bonds
0
Admet Psa 2 D
118.422
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
4
Es Count Ss O
2
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
0.572
Es Sum Ss Nh2
0
Es Sum Sss Ch
-1.648
Es Sum Sss Nh
0
Es Sum Ssss C
-1.599
Es Sum Ssss N
0
Nplus O Count
7
Num H Donors
4
Admet Alog P98
3.893
Admet Ext Ppb
-0.840102
Drug Likeness
0.474
Es Count Aa Ch
4
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
8
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
2
Es Count Dss C
1
Es Count S Ch3
4
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
22
Organic Count
32
Rad Of Gyration
3.92121
Shadow Xyfrac
0.58248
Shadow Xzfrac
0.6616
Shadow Yzfrac
0.66236
Strain Energy
38.93
Es Count Ss Ch2
2
Es Count Ss Nh2
0
Es Count Sss Ch
2
Es Count Sss Nh
0
Es Count Ssss C
2
Es Count Ssss N
0
Molecular Mass
440.184
Molecular Sasa
633.033
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
15.78
Shadow Ylength
12.3308
Shadow Zlength
5.9
Admet Bbb Level
4
Isomeric Smiles
CC1(C=CC2=C(O1)C=C(C3=C2OC(=C(C3=O)CCC(C)(C)O)C4=C(C=C(C=C4)O)O)O)C
Molecular Savol
555.072
Molecule Weight
438.51
Num Atom Classes
30
Num Bridge Bonds
0
Num H Acceptors
7
Num Repeat Units
0
Admet Ext Cyp2 D6
-3.54158
Admet Solubility
-4.884
Canonical Smiles
CC1(C=CC2=C(O1)C=C(C3=C2OC(=C(C3=O)CCC(C)(C)O)C4=C(C=C(C=C4)O)O)O)C
Herb Alias Names
Morusinol62949-93-3Oxydihydromorusi2-(2,4-dihydroxyphenyl)-5-hydroxy-3-(3-hydroxy-3-methylbutyl)-8,8-dimethylpyrano[2,3-h]chromen-4-oneIA6I4SG21VCHEMBL1719948Oxyhydromorusin2-(2,4-Dihydroxy-phenyl)-5-hydroxy-3-(3-hydroxy-3-methyl-butyl)-8,8-dimethyl-8H-benzo(1,2-b:4,3-b')dipyran-4-one2-(2,4-Dihydroxy-phenyl)-5-hydroxy-3-(3-hydroxy-3-methyl-butyl)-8,8-dimethyl-8H-benzo[1,2-b:4,3-b']dipyran-4-one
Minimized Energy
14.1
Molecular Weight
438.170
Molecular Volume
354.31
Molecular Weight
440.486
Num Macro Chains
0
Molecular Formula
C25H26O7
Molecular Formula
C25H26O7
Molecular Formula
C25H26O7
Num Rotatable Bonds
4
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
32
Num Explicit Bonds
35
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
4
Molecular Polar Sasa
197.558
Num Bridge Head Atoms
0
Num Chain Assemblies
7
Num Meso Stereo Atoms
0
Molecular Solubility
-4.553
Admet Ext Hepatotoxic
-2.81773
Admet Unknown Alog P98
0
Molecular Surface Area
447.38
Num Explicit Hydrogens
0
Num H Donors Lipinski
4
Num Pseudo Stereo Atoms
0
Admet Absorption Level
1
Admet Solubility Level
2
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
7
Molecular Polar Surface Area
116.45
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.312
Admet Ext Ppb Applicability#Md
13.3722
Fda Maximum Daily Dose (Fdamdd)
0.728
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
15.0437
Admet Ext Ppb Applicability#Mdpvalue
0.001451
Molecular Fractional Polar Surface Area
0.26
Admet Ext Hepatotoxic Applicability#Md
11.5011
Admet Ext Cyp2 D6 Applicability#Mdpvalue
2e-06
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.001117
Quantitative Estimate Of Drug Likeness（Qed）
0.474