ITCMDBv1
IngredientID 33349

Silychristin

C25H22O10

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: 2Ingredient: 1Target: 8Links: 10
Arranging relationship network...

Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
33349
Core Entity Id
40260
Source Entity Count
1
Preferred Name
Silychristin
Name En
Pubchem Id
441764
Smiles Canonical
COC1=C(C=CC(=C1)C2C(C3=C(O2)C(=CC(=C3)C4C(C(=O)C5=C(C=C(C=C5O4)O)O)O)O)CO)O
Molecular Formula
C25H22O10
Molecular Weight
482.4410
Inchikey
BMLIIPOXVWESJG-LMBCONBSSA-N
Inchi
InChI=1S/C25H22O10/c1-33-18-6-10(2-3-15(18)28)23-14(9-26)13-4-11(5-17(30)25(13)35-23)24-22(32)21(31)20-16(29)7-12(27)8-19(20)34-24/h2-8,14,22-24,26-30,32H,9H2,1H3/t14-,22+,23+,24-/m1/s1
Isomeric Smiles
COC1=C(C=CC(=C1)[C@H]2[C@@H](C3=C(O2)C(=CC(=C3)[C@@H]4[C@H](C(=O)C5=C(C=C(C=C5O4)O)O)O)O)CO)O
Cas Id
33889-69-9
Ob Score
1.3510
Mol Logp
2.4045
Num H Donors
6
Num H Acceptors
10
Num Rotatable Bonds
4
Drug Likeness
0.3250
Polar Surface Area
166.1400
Molecular Volume
355.3400
Alogp
2.2330

Names

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

Name
Silychristin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Silychristin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Silychristin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Silychristin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
silychristin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
3,5,7-TRIHYDROXY-2-[7-HYDROXY-2-(4-HYDROXY-3-METHOXYPHENYL)-3-(HYDROXYMETHYL)-2,3-DIHYDRO-1-BENZOFURAN-5-YL]-2,3-DIHYDRO-1-BENZOPYRAN-4-ONE
Role
alias
Source
TCMBank
Preferred
No
Name
3,5,7-trihydroxy-2-[7-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-2,3-dihydro-1-benzofuran-5-yl]-2,3-dihydrochromen-4-one
Role
alias
Source
TCMBank
Preferred
No
Name
3,5,7-trihydroxy-2-[7-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-2,3-dihydro-1-benzofuran-5-yl]-3,4-dihydro-2H-1-benzopyran-4-one
Role
alias
Source
TCMBank
Preferred
No
Name
33889-69-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
33889-69-9
Role
alias
Source
HERB_v2
Preferred
No
Name
889S699
Role
alias
Source
TCMBank
Preferred
No
Name
AC1NAS4P
Role
alias
Source
TCMBank
Preferred
No
Name
Ambotz33889-69-9
Role
alias
Source
TCMBank
Preferred
No
Name
BG01763729
Role
alias
Source
TCMBank
Preferred
No
Name
CHEMBL2107543
Role
alias
Source
TCMBank
Preferred
No
Name
Q-100411
Role
alias
Source
TCMBank
Preferred
No
Name
SCHEMBL10049339
Role
alias
Source
TCMBank
Preferred
No
Name
Silicristin
Role
alias
Source
HERB_v2
Preferred
No
Name
Silicristin
Role
alias
Source
TCMBank
Preferred
No
Name
Silicristin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Silicristin [INN]
Role
alias
Source
itcmdb_public
Preferred
No
Name
Silicristin [INN]
Role
alias
Source
HERB_v2
Preferred
No
Name
Silicristin, INN
Role
alias
Source
TCMBank
Preferred
No
Name
Silicristina
Role
alias
Source
itcmdb_public
Preferred
No
Name
Silicristina
Role
alias
Source
HERB_v2
Preferred
No
Name
Silicristine
Role
alias
Source
itcmdb_public
Preferred
No
Name
Silicristine
Role
alias
Source
HERB_v2
Preferred
No
Name
Silicristine [INN-French]
Role
alias
Source
HERB_v2
Preferred
No
Name
Silicristine [INN-French]
Role
alias
Source
itcmdb_public
Preferred
No
Name
Silicristinum
Role
alias
Source
itcmdb_public
Preferred
No
Name
Silicristinum
Role
alias
Source
HERB_v2
Preferred
No
Name
Silicristinum [INN-Latin]
Role
alias
Source
HERB_v2
Preferred
No
Name
Silicristinum [INN-Latin]
Role
alias
Source
itcmdb_public
Preferred
No
Name
Silymarin II
Role
alias
Source
TCMBank
Preferred
No
Name
Silymarin II
Role
alias
Source
itcmdb_public
Preferred
No
Name
Silymarin II
Role
alias
Source
HERB_v2
Preferred
No
Name
水飞蓟
Role
TCM_name
Source
TCMBank
Preferred
No
Name
SHUI FEI JI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
St. Marys
Role
TCM_name_en
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

3,5,7-TRIHYDROXY-2-[7-HYDROXY-2-(4-HYDROXY-3-METHOXYPHENYL)-3-(HYDROXYMETHYL)-2,3-DIHYDRO-1-BENZOFURAN-5-YL]-2,3-DIHYDRO-1-BENZOPYRAN-4-ONE3,5,7-trihydroxy-2-[7-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-2,3-dihydro-1-benzofuran-5-yl]-2,3-dihydrochromen-4-one3,5,7-trihydroxy-2-[7-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-2,3-dihydro-1-benzofuran-5-yl]-3,4-dihydro-2H-1-benzopyran-4-one33889-69-9889S699AC1NAS4PAmbotz33889-69-9BG01763729CHEMBL2107543Q-100411SCHEMBL10049339SilicristinSilicristin [INN]Silicristin, INNSilicristinaSilicristineSilicristine [INN-French]SilicristinumSilicristinum [INN-Latin]Silymarin II水飞蓟SHUI FEI JISt. Marys

Cross References

Trusted external identifiers retained for this final record.

Cas
33889-69-9
Hit
C0405
Herb
HBIN044036
Npass
NPC279209
Tcmid
19881
Tcmsp
MOL007452
Sym Map
SMIT00695
Tcm Id
1362713628956
Pub Chem
441764
Tcmbank
TCMBANKIN026662TCMBANKIN057247
Etcm Ingredient
Silychristin
Itcmdb Generated
ITX-INGREDIENT-922985066008ITX-INGREDIENT-DE0BB3A00113

Attributes

Merged source attributes and domain-specific metadata.

Ic
4.01158
Jx
1.48468
Jy
1.56201
Bic
0.71447
Cic
1.11769
Phi
6.01284
Sic
0.78209
Log D
2.164
Sc 0
35
Sc 1
39
Sc 2
59
Type
Other ingredients
Alog P
2.233
Chi 0
25.0158
Chi 1
16.7268
Chi 2
15.736
In Ch I
InChI=1S/C25H22O10/c1-33-18-6-10(2-3-15(18)28)23-14(9-26)13-4-11(5-17(30)25(13)35-23)24-22(32)21(31)20-16(29)7-12(27)8-19(20)34-24/h2-8,14,22-24,26-30,32H,9H2,1H3/t14-,22+,23+,24-/m1/s1
Mol Wt
482.4410000000002
Pmi X
275.55
Cas Id
33889-69-9
Energy
80.09
Sc 3 C
16
Sc 3 P
85
Smiles
COC1=C(C=CC(=C1)C2C(C3=C(O2)C(=CC(=C3)C4C(C(=O)C5=C(C=C(C=C5O4)O)O)O)O)CO)O
Zagreb
196
Chi 3 C
2.83887
Chi 3 P
14.1517
Chi V 0
18.3742
Chi V 1
10.6921
Chi V 2
8.40275
Kappa 1
26.6009
Kappa 2
10.6366
Kappa 3
4.81882
Mol Log P
2.404500000000004
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
120.281
Chi 3 Ch
0
Dipole X
5.36667
Dipole Y
3.36696
Dipole Z
-0.67716
Iac Mean
1.49213
In Ch Ikey
BMLIIPOXVWESJG-LMBCONBSSA-N
Is Chiral
0
Ob Score
1.3509709171.3509711.351
Suppress
0
Tcm Name
水飞蓟
Chi V 3 C
1.16274
Chi V 3 P
6.30951
Es Sum D O
12.765
Es Sum T N
0
E Adj Equ
598.66
E Adj Mag
812.152
Hba Count
4
Hbd Count
6
Iac Total
85.0516
Jurs Rasa
0.50764
Jurs Rncg
0.10591
Jurs Rncs
4.60751
Jurs Rpcg
0.13646
Jurs Rpcs
0.85693
Jurs Rpsa
0.49235
Jurs Sasa
679.41
Jurs Tasa
344.899
Jurs Tpsa
334.51
Num Atoms
35
Num Bonds
39
Num Rings
5
Shadow Xy
129.706
Shadow Xz
64.0204
Shadow Yz
33.9255
Shadow Nu
4.35526
Tcm Name2
SHUI FEI JI
V Adj Equ
418.776
V Adj Mag
490.261
Mol2 Path
/TCM_database/2003_3d_all/7722.mol2
Reference
661, 658
Chi V 3 Ch
0
Dipole Mag
6.37151
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
61.271
Es Sum Ss O
16.863
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
23.6998
Kappa 2 Am
8.87981
Kappa 3 Am
3.86837
Num Hdonors
6
Num Chains
10
Num Rings3
0
Num Rings4
0
Num Rings5
1
Num Rings6
4
Num Rings7
0
Num Rings8
0
Es Count D O
1
Es Count T N
0
Es Sum Aa Ch
9.555
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
-0.027
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-0.808
Es Sum S Ch3
1.401
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-304.561
Jurs Dpsa 3
137.211
Jurs Fnsa 1
0.72413
Jurs Fnsa 2
-2.70467
Jurs Fnsa 3
-0.18084
Jurs Fpsa 1
0.27586
Jurs Fpsa 2
0.4025
Jurs Fpsa 3
0.02112
Jurs Pnsa 1
491.985
Jurs Pnsa 2
-1837.58
Jurs Pnsa 3
-122.861
Jurs Ppsa 1
187.424
Jurs Ppsa 3
14.3496
Jurs Wnsa 1
334.26
Jurs Wnsa 2
-1248.47
Jurs Wnsa 3
-83.473
Jurs Wpsa 1
127.338
Jurs Wpsa 3
9.74926
Num Pi Bonds
0
Tcm Name En
St. Marys
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
-0.36
Es Sum Ss Nh2
0
Es Sum Sss Ch
-4.332
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
2.233
Admet Ext Ppb
-7.80823
Drug Likeness
0.325
Es Count Aa Ch
7
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
11
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
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
22
Num Ring Bonds
27
Organic Count
35
Rad Of Gyration
5.22811
Shadow Xyfrac
0.65031
Shadow Xzfrac
0.73558
Shadow Yzfrac
0.7408
Strain Energy
56.24
Es Count Ss Ch2
1
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
482.121
Molecular Sasa
654.555
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
19.4693
Shadow Ylength
10.2444
Shadow Zlength
4.4703
Admet Bbb Level
4
Isomeric Smiles
COC1=C(C=CC(=C1)[C@H]2[C@@H](C3=C(O2)C(=CC(=C3)[C@@H]4[C@H](C(=O)C5=C(C=C(C=C5O4)O)O)O)O)CO)O
Molecular Savol
581.342
Molecule Weight
482.47
Num Atom Classes
35
Num Bridge Bonds
0
Num H Acceptors
10
Num Repeat Units
0
Admet Ext Cyp2 D6
-0.104333
Admet Solubility
-4.465
Canonical Smiles
COC1=C(C=CC(=C1)C2C(C3=C(O2)C(=CC(=C3)C4C(C(=O)C5=C(C=C(C=C5O4)O)O)O)O)CO)O
Herb Alias Names
Silicristin33889-69-9Silicristin [INN]SilicristinaSilicristineSilicristinumSilymarin IISilicristine [INN-French]Silicristinum [INN-Latin]
Minimized Energy
23.85
Molecular Weight
482.120
Molecular Volume
355.34
Molecular Weight
482.44
Molecule Formula
C25H22O10
Num Macro Chains
0
Molecular Formula
C25H22O10
Molecular Formula
C25H22O10
Molecular Formula
C25H22O10
Num Rotatable Bonds
4
Num Aromatic Bonds
18
Num Aromatic Rings
3
Num Explicit Atoms
35
Num Explicit Bonds
39
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
3
Num Rotatable Bonds
4
Molecular Polar Sasa
274.592
Num Bridge Head Atoms
0
Num Chain Assemblies
10
Num Meso Stereo Atoms
0
Molecular Solubility
-3.021
Admet Ext Hepatotoxic
-4.15136
Admet Unknown Alog P98
0
Molecular Surface Area
437.54
Num Explicit Hydrogens
0
Num H Donors Lipinski
6
Num Pseudo Stereo Atoms
0
Admet Absorption Level
3
Admet Solubility Level
2
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
0.419
Admet Ext Ppb Applicability#Md
12.8773
Fda Maximum Daily Dose (Fdamdd)
0.884
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
17.3716
Admet Ext Ppb Applicability#Mdpvalue
0.00846
Molecular Fractional Polar Surface Area
0.379
Admet Ext Hepatotoxic Applicability#Md
11.5397
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.00097
Quantitative Estimate Of Drug Likeness（Qed）
0.325