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Herb: 4Ingredient: 1Links: 4
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 33540
- Core Entity Id
- 40474
- Source Entity Count
- 1
- Preferred Name
- Sorbarin
- Name En
- Pubchem Id
- 9824100
- Smiles Canonical
- CC1C(C(C(C(O1)OC2=C(C(=C3C(=C2)OC(=CC3=O)C4=CC=C(C=C4)O)O)O)O)O)O
- Molecular Formula
- C21H20O10
- Molecular Weight
- 432.3810
- Inchikey
- SKKXALUAXPQBOM-FUCRAMRQSA-N
- Inchi
- InChI=1S/C21H20O10/c1-8-16(24)19(27)20(28)21(29-8)31-14-7-13-15(18(26)17(14)25)11(23)6-12(30-13)9-2-4-10(22)5-3-9/h2-8,16,19-22,24-28H,1H3/t8-,16-,19+,20+,21-/m0/s1
- Isomeric Smiles
- C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=C(C(=C3C(=C2)OC(=CC3=O)C4=CC=C(C=C4)O)O)O)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- 0.7831
- Num H Donors
- 6
- Num H Acceptors
- 10
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.3250
- Polar Surface Area
- 166.1400
- Molecular Volume
- 321.3900
- Alogp
- 1.1260
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Sorbarin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Sorbarin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Sorbarin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Sorbarin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
sorbarin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
24512-68-3
Role
alias
Source
HERB_v2
Preferred
No
Name
24512-68-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
5,6-dihydroxy-2-(4-hydroxyphenyl)-7-((2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl)oxychromen-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
5,6-dihydroxy-2-(4-hydroxyphenyl)-7-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID501318742
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID501318742
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL6363186
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL6363186
Role
alias
Source
itcmdb_public
Preferred
No
Name
珍珠梅;针珠梅
Role
TCM_name
Source
TCMBank
Preferred
No
Name
ZHEN ZHU MEI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Ural Falsespiraea
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
24512-68-35,6-dihydroxy-2-(4-hydroxyphenyl)-7-((2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl)oxychromen-4-one5,6-dihydroxy-2-(4-hydroxyphenyl)-7-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-oneDTXSID501318742SCHEMBL6363186珍珠梅;针珠梅ZHEN ZHU MEIUral Falsespiraea
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN044400
Npass
NPC36447
Tcmid
20086
Sym Map
SMIT17763
Pub Chem
9824100
Tcmbank
TCMBANKIN029869TCMBANKIN051076
Etcm Ingredient
Sorbarin
Itcmdb Generated
ITX-INGREDIENT-304CE76D8F22ITX-INGREDIENT-C5D1C305E6DD
Attributes
Merged source attributes and domain-specific metadata.
Ic
4.00226
Jx
1.58597
Jy
1.68792
Bic
0.74221
Cic
0.95192
Phi
5.74604
Sic
0.80785
Log D
0.676
Sc 0
31
Sc 1
34
Sc 2
51
Type
Other ingredients
Alog P
1.126
Chi 0
22.4469
Chi 1
14.6676
Chi 2
14.0663
In Ch I
InChI=1S/C21H20O10/c1-8-16(24)19(27)20(28)21(29-8)31-14-7-13-15(18(26)17(14)25)11(23)6-12(30-13)9-2-4-10(22)5-3-9/h2-8,16,19-22,24-28H,1H3/t8-,16-,19+,20+,21-/m0/s1
Mol Wt
432.381
Pmi X
423.253
Energy
56.08
Sc 3 C
14
Sc 3 P
70
Smiles
CC1C(C(C(C(O1)OC2=C(C(=C3C(=C2)OC(=CC3=O)C4=CC=C(C=C4)O)O)O)O)O)O
Zagreb
170
Chi 3 C
2.66677
Chi 3 P
12.574
Chi V 0
16.1671
Chi V 1
9.35577
Chi V 2
7.26604
Kappa 1
24.1349
Kappa 2
9.70011
Kappa 3
4.8
Mol Log P
0.7831000000000001
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
104.709
Chi 3 Ch
0
Dipole X
-4.61207
Dipole Y
0.53891
Dipole Z
-0.9234
Iac Mean
1.51759
In Ch Ikey
SKKXALUAXPQBOM-FUCRAMRQSA-N
Is Chiral
0
Suppress
0
Tcm Name
珍珠梅;针珠梅
Chi V 3 C
1.01771
Chi V 3 P
5.13492
Es Sum D O
12.541
Es Sum T N
0
E Adj Equ
497.718
E Adj Mag
680.587
Hba Count
4
Hbd Count
6
Iac Total
77.3972
Jurs Rasa
0.50366
Jurs Rncg
0.10519
Jurs Rncs
4.44093
Jurs Rpcg
0.12336
Jurs Rpcs
0.98322
Jurs Rpsa
0.49633
Jurs Sasa
619.561
Jurs Tasa
312.052
Jurs Tpsa
307.509
Num Atoms
31
Num Bonds
34
Num Rings
4
Shadow Xy
113.667
Shadow Xz
54.7769
Shadow Yz
39.9376
Shadow Nu
3.05833
Tcm Name2
ZHEN ZHU MEI
V Adj Equ
354.371
V Adj Mag
413.947
Mol2 Path
/TCM_database/2003_3d_all/7823.mol2
Reference
6, 1631
Chi V 3 Ch
0
Dipole Mag
4.73436
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
59.91
Es Sum Ss O
16.453
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
21.7118
Kappa 2 Am
8.20416
Kappa 3 Am
3.92134
Num Hdonors
6
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
6.998
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
-1.878
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
1.126
Es Sum Dss C
-0.501
Es Sum S Ch3
1.455
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-337.942
Jurs Dpsa 3
129.715
Jurs Fnsa 1
0.77272
Jurs Fnsa 2
-2.84707
Jurs Fnsa 3
-0.18844
Jurs Fpsa 1
0.22727
Jurs Fpsa 2
0.35629
Jurs Fpsa 3
0.02092
Jurs Pnsa 1
478.752
Jurs Pnsa 2
-1763.93
Jurs Pnsa 3
-116.75
Jurs Ppsa 1
140.81
Jurs Ppsa 3
12.9654
Jurs Wnsa 1
296.616
Jurs Wnsa 2
-1092.86
Jurs Wnsa 3
-72.3335
Jurs Wpsa 1
87.2403
Jurs Wpsa 3
8.03288
Num Pi Bonds
0
Tcm Name En
Ural Falsespiraea
Admet Psa 2 D
168.984
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
6
Es Count Ss O
3
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
0
Es Sum Ss Nh2
0
Es Sum Sss Ch
-6.942
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
10
Num H Donors
6
Admet Alog P98
1.126
Admet Ext Ppb
-9.25755
Drug Likeness
0.325
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
1
Es Count Dss C
2
Es Count S Ch3
1
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
20
Num Ring Bonds
23
Organic Count
31
Rad Of Gyration
3.80307
Shadow Xyfrac
0.60555
Shadow Xzfrac
0.6373
Shadow Yzfrac
0.6507
Strain Energy
42.23
Es Count Ss Ch2
0
Es Count Ss Nh2
0
Es Count Sss Ch
5
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
432.106
Molecular Sasa
592.375
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
16.2131
Shadow Ylength
11.5776
Shadow Zlength
5.30128
Admet Bbb Level
4
Isomeric Smiles
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=C(C(=C3C(=C2)OC(=CC3=O)C4=CC=C(C=C4)O)O)O)O)O)O
Molecular Savol
525.17
Num Atom Classes
29
Num Bridge Bonds
0
Num H Acceptors
10
Num Repeat Units
0
Admet Ext Cyp2 D6
-5.77908
Admet Solubility
-3.54
Canonical Smiles
CC1C(C(C(C(O1)OC2=C(C(=C3C(=C2)OC(=CC3=O)C4=CC=C(C=C4)O)O)O)O)O)O
Herb Alias Names
24512-68-35,6-dihydroxy-2-(4-hydroxyphenyl)-7-((2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl)oxychromen-4-one5,6-dihydroxy-2-(4-hydroxyphenyl)-7-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-oneSCHEMBL6363186DTXSID501318742
Minimized Energy
13.85
Molecular Weight
432.110
Molecular Volume
321.39
Molecular Weight
432.4 g/mol
Num Macro Chains
0
Molecular Formula
C21H20O10
Molecular Formula
C21H20O10
Molecular Formula
C21H20O10
Num Rotatable Bonds
3
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
31
Num Explicit Bonds
34
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
3
Num Rotatable Bonds
3
Molecular Polar Sasa
274.592
Num Bridge Head Atoms
0
Num Chain Assemblies
10
Num Meso Stereo Atoms
0
Molecular Solubility
-2.3
Admet Ext Hepatotoxic
1.78921
Admet Unknown Alog P98
0
Molecular Surface Area
392.09
Num Explicit Hydrogens
0
Num H Donors Lipinski
6
Num Pseudo Stereo Atoms
0
Admet Absorption Level
3
Admet Solubility Level
3
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
10
Molecular Polar Surface Area
166.14
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.463
Admet Ext Ppb Applicability#Md
13.0555
Fda Maximum Daily Dose (Fdamdd)
0.021
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
13.9836
Admet Ext Ppb Applicability#Mdpvalue
0.004633
Molecular Fractional Polar Surface Area
0.423
Admet Ext Hepatotoxic Applicability#Md
11.2005
Admet Ext Cyp2 D6 Applicability#Mdpvalue
2.8e-05
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.003213
Quantitative Estimate Of Drug Likeness（Qed）
0.325