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Herb: 7Ingredient: 1Links: 7
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 3149
- Core Entity Id
- 6687
- Source Entity Count
- 1
- Preferred Name
- Smitilbin
- Name En
- Pubchem Id
- 9889962
- Smiles Canonical
- CC1C(C(C(C(O1)OC2C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=CC(=C4)O)O)O)O)O
- Molecular Formula
- C21H22O11
- Molecular Weight
- 450.3960
- Inchikey
- HBHVCPGEAYWNOG-DIKDMFKNSA-N
- Inchi
- InChI=1S/C21H22O11/c1-7-15(26)17(28)18(29)21(30-7)32-20-16(27)14-12(25)5-11(24)6-13(14)31-19(20)8-2-9(22)4-10(23)3-8/h2-7,15,17-26,28-29H,1H3/t7-,15-,17+,18+,19?,20+,21-/m0/s1
- Isomeric Smiles
- C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=CC(=C4)O)O)O)O)O
- Cas Id
- 222846-33-5
- Ob Score
- 37.6028
- Mol Logp
- 0.0381
- Num H Donors
- 7
- Num H Acceptors
- 11
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.3350
- Polar Surface Area
- 177.1400
- Molecular Volume
- 340.5900
- Alogp
- 1.1650
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
3,3',5,5',7-pentahydroxyflavanone; (2r,3s)-form,3-o-alpha-l-rhamnopyranoside
Role
preferred
Source
TCMBank
Preferred
Yes
Name
3,3',5,5',7-pentahydroxyflavanone; (2r,3s)-form,3-o-alpha-l-rhamnopyranoside
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
3,3',5,5',7-pentahydroxyflavanone; (2r,3s)-form,3-o-alpha-l-rhamnopyranoside
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Smitilbin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Smitilbin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Smitilbin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Smitilbin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Smitilbin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(3S)-2-(3,5-dihydroxyphenyl)-5,7-dihydroxy-3-((2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-2,3-dihydrochromen-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(3S)-2-(3,5-dihydroxyphenyl)-5,7-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2,3-dihydrochromen-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
222846-33-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
222846-33-5
Role
alias
Source
HERB_v2
Preferred
No
Name
Q7545714
Role
alias
Source
HERB_v2
Preferred
No
Name
Q7545714
Role
alias
Source
itcmdb_public
Preferred
No
Name
smitilbin
Role
alias
Source
TCMBank
Preferred
No
Name
Isoastilbin B
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Isoastilbin b
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
土茯苓
Role
TCM_name
Source
TCMBank
Preferred
No
Name
TU FU LING
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Glabrous Greenbrier
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
3,3',5,5',7-pentahydroxyflavanone; (2r,3s)-form,3-o-alpha-l-rhamnopyranoside(3S)-2-(3,5-dihydroxyphenyl)-5,7-dihydroxy-3-((2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-2,3-dihydrochromen-4-one(3S)-2-(3,5-dihydroxyphenyl)-5,7-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2,3-dihydrochromen-4-one222846-33-5Q7545714Isoastilbin B土茯苓TU FU LINGGlabrous Greenbrier
Cross References
Trusted external identifiers retained for this final record.
Cas
222846-33-5
Herb
HBIN007142HBIN044224HBIN030459
Npass
NPC112413
Tcmid
2001311238
Tcmsp
MOL000139
Sym Map
SMIT02805SMIT17744SMIT15980
Tcm Id
8364
Pub Chem
98899626398546
Tcmbank
TCMBANKIN034153TCMBANKIN039644TCMBANKIN038011TCMBANKIN054471TCMBANKIN060237
Etcm Ingredient
SmitilbinIsoastilbin B
Itcmdb Generated
ITX-INGREDIENT-996FD7DD9B63ITX-INGREDIENT-2774B412C5AAITX-INGREDIENT-846C6104403E
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.71501
Jx
1.68986
Jy
1.78622
Bic
0.68894
Cic
1.28498
Phi
6.15859
Sic
0.743
Log D
0.953
Sc 0
32
Sc 1
35
Sc 2
53
Type
Other ingredients
Alog P
1.165
Chi 0
23.3171
Chi 1
15.0615
Chi 2
14.7775
In Ch I
InChI=1S/C21H22O11/c1-7-15(26)17(28)18(29)21(30-7)32-20-16(27)14-12(25)5-11(24)6-13(14)31-19(20)8-2-9(22)4-10(23)3-8/h2-7,15,17-26,28-29H,1H3/t7-,15-,17+,18+,19?,20+,21-/m0/s1
Mol Wt
450.3960000000001
Pmi X
585.352
Cas Id
222846-33-5
Energy
44.36
Sc 3 C
15
Sc 3 P
72
Smiles
CC1C(C(C(C(O1)OC2C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=CC(=C4)O)O)O)O)O
Zagreb
176
37 Flag
37
Chi 3 C
2.9905
Chi 3 P
12.4577
Chi V 0
16.9905
Chi V 1
10.059
Chi V 2
8.30337
C Count
22
Kappa 1
25.1037
Kappa 2
9.93236
Kappa 3
5.03472
Mol Log P
0.03809999999999947
N Count
0
O Count
10
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
107.782
Chi 3 Ch
0
Dipole X
3.07372
Dipole Y
6.11815
Dipole Z
1.48484
Iac Mean
1.49724
In Ch Ikey
HBHVCPGEAYWNOG-DIKDMFKNSA-N
Is Chiral
0
Ob Score
37.60278437.603
Suppress
1
Tcm Name
土茯苓
Chi V 3 C
1.29094
Chi V 3 P
5.94248
Es Sum D O
13.345
Es Sum T N
0
E Adj Equ
520.358
E Adj Mag
713.16
Hba Count
3
Hbd Count
7
Iac Total
83.846
Jurs Rasa
0.47005
Jurs Rncg
0.10398
Jurs Rncs
4.27847
Jurs Rpcg
0.14778
Jurs Rpcs
0.74955
Jurs Rpsa
0.52994
Jurs Sasa
615.045
Jurs Tasa
289.107
Jurs Tpsa
325.939
Num Atoms
32
Num Bonds
35
Num Rings
4
Shadow Xy
116.036
Shadow Xz
51.0823
Shadow Yz
43.6247
Shadow Nu
2.90058
Tcm Name2
TU FU LING
V Adj Equ
368.406
V Adj Mag
429.05
Mol2 Path
/TCM_database/2.清热药(64-64)/3.清热解毒药(30-30)/土伏苓/structure/smitilbin.mol2
Reference
366, 568, 4386
Chi V 3 Ch
0
Dipole Mag
7.00602
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
70.397
Es Sum Ss O
11.744
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
22.9266
Kappa 2 Am
8.5959
Kappa 3 Am
4.2341
Num Hdonors
7
Num Chains
11
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
5.686
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
-1.703
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-0.725
Es Sum S Ch3
1.656
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-417.477
Jurs Dpsa 3
134.399
Jurs Fnsa 1
0.83938
Jurs Fnsa 2
-3.1483
Jurs Fnsa 3
-0.20191
Jurs Fpsa 1
0.16061
Jurs Fpsa 2
0.21672
Jurs Fpsa 3
0.01661
Jurs Pnsa 1
516.261
Jurs Pnsa 2
-1936.34
Jurs Pnsa 3
-124.182
Jurs Ppsa 1
98.7842
Jurs Ppsa 3
10.2171
Jurs Wnsa 1
317.524
Jurs Wnsa 2
-1190.94
Jurs Wnsa 3
-76.3775
Jurs Wpsa 1
60.7568
Jurs Wpsa 3
6.28397
Num Pi Bonds
0
Tcm Name En
Glabrous Greenbrier
Admet Psa 2 D
180.869
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
7
Es Count Ss O
2
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
0.12
Es Sum Ss Nh2
0
Es Sum Sss Ch
-8.358
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
10
Num H Donors
7
Admet Alog P98
1.165
Admet Ext Ppb
-9.23101
Drug Likeness
0.335
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
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
11
Num Fragments
1
Num Hydrogens
24
Num Ring Bonds
23
Organic Count
32
Rad Of Gyration
3.82786
Shadow Xyfrac
0.61403
Shadow Xzfrac
0.64961
Shadow Yzfrac
0.6696
Strain Energy
38.01
Es Count Ss Ch2
1
Es Count Ss Nh2
0
Es Count Sss Ch
7
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
448.137
Molecular Sasa
609.996
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
15.1026
Shadow Ylength
12.5126
Shadow Zlength
5.20674
Admet Bbb Level
4
Isomeric Smiles
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=CC(=C4)O)O)O)O)O
Molecular Savol
537.346
Molecule Weight
450.43
Num Atom Classes
29
Num Bridge Bonds
0
Num H Acceptors
10
Num Repeat Units
0
Admet Ext Cyp2 D6
-2.70521
Admet Solubility
-3.773
Canonical Smiles
CC1C(C(C(C(O1)OC2C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=CC(=C4)O)O)O)O)O
Minimized Energy
6.35
Molecular Weight
898.220
Molecular Volume
340.59
Molecular Weight
450.39
Molecule Formula
C21H22O11
Num Macro Chains
0
Molecular Formula
C42H42O22
Molecular Formula
C21H22O11
Molecular Formula
C21H22O11
Num Rotatable Bonds
3
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
32
Num Explicit Bonds
35
Num Negative Atoms
0
Num Positive Atoms
0
Link Ingredient Id
2805.0
Num Macro Residues
0
Num Ring Assemblies
3
Num Rotatable Bonds
3
Molecular Polar Sasa
304.063
Num Bridge Head Atoms
0
Num Chain Assemblies
11
Num Meso Stereo Atoms
0
Molecular Solubility
-2.044
Admet Ext Hepatotoxic
-3.36411
Admet Unknown Alog P98
0
Molecular Surface Area
410.36
Num Explicit Hydrogens
0
Num H Donors Lipinski
7
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
177.14
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.498
Admet Ext Ppb Applicability#Md
15.2507
Fda Maximum Daily Dose (Fdamdd)
0.079
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
21.2042
Admet Ext Ppb Applicability#Mdpvalue
0
Molecular Fractional Polar Surface Area
0.431
Admet Ext Hepatotoxic Applicability#Md
12.0638
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.000124
Quantitative Estimate Of Drug Likeness（Qed）
0.106