ITCMDBv1
IngredientID 11822

Aucubin

C15H22O9

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Herb: 12Ingredient: 1Reference: 3Target: 12Links: 27
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
11822
Core Entity Id
16309
Source Entity Count
1
Preferred Name
Aucubin
Name En
Pubchem Id
130945243
Smiles Canonical
OCC1=C[C@@H](O)[C@@H]2C=CO[C@@H](OO[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]12
Molecular Formula
C15H22O9
Molecular Weight
168.1920
Inchikey
BNECCFLDWXPPLQ-BWVDBABLSA-N
Inchi
InChI=1S/C15H22O9/c16-4-6-3-8(18)7-1-2-22-14(10(6)7)24-15-13(21)12(20)11(19)9(5-17)23-15/h1-3,7-21H,4-5H2/t7-,8+,9+,10+,11+,12-,13+,14-,15-/m0/s1
Isomeric Smiles
C1=CO[C@H]([C@H]2[C@@H]1[C@@H](C=C2CO)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O
Cas Id
479-98-1
Ob Score
35.5599
Mol Logp
-2.8015
Num H Donors
2
Num H Acceptors
3
Num Rotatable Bonds
1
Drug Likeness
0.2970
Polar Surface Area
158.2900
Molecular Volume
269.5900
Alogp
-3.0700

Names

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

Name
Aucubin_Qt
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Aucubin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Aucubin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Aucubin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Aucubin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Aucubin_Qt
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Aucubin_qt
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Aucubin_qt
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Aucubin_qt
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
aucubin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
玄蔘
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Scrophularia ningpoensis
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(1S-(1alpha,4aalpha,5alpha,7aalpha))-1,4a,5,7a-Tetrahydro-5-hydroxy-7-(hydroxymethyl)cyclopenta(c)pyran-1-yl-beta-D-glucopyranoside
Role
alias
Source
TCMBank
Preferred
No
Name
(2S,3R,4S,5S,6R)-2-((1S,4aR,5R,7aS)-5-Hydroxy-7-hydroxymethyl-1,4a,5,7a-tetrahydro-cyclopenta[c]pyran-1-yloxy)-6-hydroxymethyl-tetrahydro-pyran-3,4,5-triol
Role
alias
Source
TCMBank
Preferred
No
Name
(2S,3R,4S,5S,6R)-2-[[(1S,4aR,5S,7aS)-5-hydroxy-7-(hydroxymethyl)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-1-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
Role
alias
Source
TCMBank
Preferred
No
Name
(2S,3R,4S,5S,6R)-2-[[(1S,4aR,5S,7aS)-5-hydroxy-7-(hydroxymethyl)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-1-yl]oxy]-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol
Role
alias
Source
TCMBank
Preferred
No
Name
(2S,3R,4S,5S,6R)-2-[[(1S,4aR,5S,7aS)-5-hydroxy-7-methylol-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-1-yl]oxy]-6-methylol-tetrahydropyran-3,4,5-triol
Role
alias
Source
TCMBank
Preferred
No
Name
1,4a,5,7a-Tetrahydro-5-hydroxy-7-hydroxymethylcyclopenta(c)pyran-1-yl-beta-D-glucopyranoside
Role
alias
Source
TCMBank
Preferred
No
Name
2G52GS8UML
Role
alias
Source
itcmdb_public
Preferred
No
Name
2G52GS8UML
Role
alias
Source
HERB_v2
Preferred
No
Name
479-98-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
479-98-1
Role
alias
Source
TCMBank
Preferred
No
Name
479-98-1
Role
alias
Source
HERB_v2
Preferred
No
Name
55561_FLUKA
Role
alias
Source
TCMBank
Preferred
No
Name
AC-20186
Role
alias
Source
TCMBank
Preferred
No
Name
ACon1_002452
Role
alias
Source
TCMBank
Preferred
No
Name
AIDS031379
Role
alias
Source
TCMBank
Preferred
No
Name
AKOS015965329
Role
alias
Source
TCMBank
Preferred
No
Name
Aucubin
Role
alias
Source
TCMBank
Preferred
No
Name
Aucubine
Role
alias
Source
HERB_v2
Preferred
No
Name
Aucubine
Role
alias
Source
itcmdb_public
Preferred
No
Name
Aucuboside
Role
alias
Source
HERB_v2
Preferred
No
Name
Aucuboside
Role
alias
Source
itcmdb_public
Preferred
No
Name
C09771
Role
alias
Source
TCMBank
Preferred
No
Name
EINECS 207-540-8
Role
alias
Source
TCMBank
Preferred
No
Name
EINECS 207-540-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
EINECS 207-540-8
Role
alias
Source
HERB_v2
Preferred
No
Name
LMPR01020107
Role
alias
Source
TCMBank
Preferred
No
Name
MEGxp0_001729
Role
alias
Source
TCMBank
Preferred
No
Name
MFCD00136026
Role
alias
Source
HERB_v2
Preferred
No
Name
MFCD00136026
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC 407293
Role
alias
Source
TCMBank
Preferred
No
Name
NSC 407293
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC 407293
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-2G52GS8UML
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-2G52GS8UML
Role
alias
Source
HERB_v2
Preferred
No
Name
ZINC04098334
Role
alias
Source
TCMBank
Preferred
No
Name
rhinanthin
Role
alias
Source
HERB_v2
Preferred
No
Name
rhinanthin
Role
alias
Source
itcmdb_public
Preferred
No
Name
2.清热药(64-64)
Role
level1_name
Source
TCMBank
Preferred
No
Name
heat-clearing medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
4.清热凉血药(6-6)
Role
level2_name
Source
TCMBank
Preferred
No
Name
heat-clearing and blood-cooling medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

Aucubin_Qt玄蔘Scrophularia ningpoensis(1S-(1alpha,4aalpha,5alpha,7aalpha))-1,4a,5,7a-Tetrahydro-5-hydroxy-7-(hydroxymethyl)cyclopenta(c)pyran-1-yl-beta-D-glucopyranoside(2S,3R,4S,5S,6R)-2-((1S,4aR,5R,7aS)-5-Hydroxy-7-hydroxymethyl-1,4a,5,7a-tetrahydro-cyclopenta[c]pyran-1-yloxy)-6-hydroxymethyl-tetrahydro-pyran-3,4,5-triol(2S,3R,4S,5S,6R)-2-[[(1S,4aR,5S,7aS)-5-hydroxy-7-(hydroxymethyl)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-1-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol(2S,3R,4S,5S,6R)-2-[[(1S,4aR,5S,7aS)-5-hydroxy-7-(hydroxymethyl)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-1-yl]oxy]-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol(2S,3R,4S,5S,6R)-2-[[(1S,4aR,5S,7aS)-5-hydroxy-7-methylol-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-1-yl]oxy]-6-methylol-tetrahydropyran-3,4,5-triol1,4a,5,7a-Tetrahydro-5-hydroxy-7-hydroxymethylcyclopenta(c)pyran-1-yl-beta-D-glucopyranoside2G52GS8UML479-98-155561_FLUKAAC-20186ACon1_002452AIDS031379AKOS015965329AucubineAucubosideC09771EINECS 207-540-8LMPR01020107MEGxp0_001729MFCD00136026NSC 407293UNII-2G52GS8UMLZINC04098334rhinanthin2.清热药(64-64)heat-clearing medicinal4.清热凉血药(6-6)heat-clearing and blood-cooling medicinal

Cross References

Trusted external identifiers retained for this final record.

Cas
479-98-1
Hit
C1030
Herb
HBIN017343HBIN017345
Npass
NPC136699
Tcmid
2004
Tcmsp
MOL002813MOL002814MOL003735MOL009023
Sym Map
SMIT01287SMIT04994SMIT04995
Tcm Id
10146101471014810149109691097010971109721097310974154611637916380163811638217728177291773017731177321773317734195931959419595195962169821699217002170121702217032170421705217062170721708217092171021711217122171321714217156476
Pub Chem
13094524391458
Tcmbank
TCMBANKIN000447TCMBANKIN043626
Etcm Ingredient
Aucubin
Itcmdb Generated
ITX-INGREDIENT-8DC74FF74CE5

Attributes

Merged source attributes and domain-specific metadata.

Ic
3.57366
Jx
1.53988
Jy
1.68024
Bic
0.73562
Cic
1.07019
Phi
5.85346
Sic
0.76954
Log D
-3.07
Sc 0
25
Sc 1
27
Sc 2
39
Type
Other ingredients
Alog P
-3.07
Chi 0
18.1375
Chi 1
11.9728
Chi 2
10.6323
In Ch I
InChI=1S/C15H22O9/c16-4-6-3-8(18)7-1-2-22-14(10(6)7)24-15-13(21)12(20)11(19)9(5-17)23-15/h1-3,7-21H,4-5H2/t7-,8+,9+,10+,11+,12-,13+,14-,15-/m0/s1InChI=1S/C9H12O3/c10-5-7-2-1-6-3-4-12-9(11)8(6)7/h2-4,6,8-11H,1,5H2/t6-,8+,9-/m1/s1
Mol Wt
168.192346.3320000000001
Pmi X
195.204
Cas Id
479-98-1
Energy
79.04
Sc 3 C
10
Sc 3 P
55
Smiles
[C@@]12([H])[C@@]([H])(C(C([H])([H])O[H])=C([H])[C@@]1([H])O[H])[C@]([H])(OO[C@@]3([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]3([H])O[H])OC([H])=C2[H]
Zagreb
132
37 Flag
37
Chi 3 C
1.72691
Chi 3 P
9.80918
Chi V 0
13.1587
Chi V 1
7.91861
Chi V 2
6.21615
C Count
15
Kappa 1
19.7531
Kappa 2
8.34714
Kappa 3
3.83999
Mol Log P
-2.8014999999999980.4035
N Count
0
O Count
10
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
80.526
Chi 3 Ch
0
Dipole X
3.76365
Dipole Y
1.37089
Dipole Z
1.52306
Iac Mean
1.51352
In Ch Ikey
BNECCFLDWXPPLQ-BWVDBABLSA-NRJWJHRPNHPHBRN-FKVJWERZSA-N
Is Chiral
0
Ob Score
35.5598565292.5656808892.56568192.566
Suppress
01
Tcm Name
玄蔘
Chi V 3 C
0.87678
Chi V 3 P
4.70497
Es Sum D O
0
Es Sum T N
0
E Adj Equ
357.784
E Adj Mag
490.261
Hba Count
4
Hbd Count
6
Iac Total
71.1355
Jurs Rasa
0.41155
Jurs Rncg
0.11123
Jurs Rncs
4.45734
Jurs Rpcg
0.18081
Jurs Rpcs
1.13548
Jurs Rpsa
0.58844
Jurs Sasa
517.189
Jurs Tasa
212.852
Jurs Tpsa
304.337
Num Atoms
25
Num Bonds
27
Num Rings
3
Shadow Xy
84.4885
Shadow Xz
55.758
Shadow Yz
36.6621
Shadow Nu
2.38108
V Adj Equ
265.211
V Adj Mag
310.764
Mol2 Path
/TCM_database/2.清热药(64-64)/4.清热凉血药(6-6)/玄蔘/structure/aucubin.mol2
Chi V 3 Ch
0
Dipole Mag
4.28533
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
57.918
Es Sum Ss O
20.659
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
18.8588
Kappa 2 Am
7.75961
Kappa 3 Am
3.50674
Num Hdonors
26
Num Chains
7
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
0
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
0
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
4.486
Es Sum Dss C
0.517
Es Sum S Ch3
0
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-194.027
Jurs Dpsa 3
127.944
Jurs Fnsa 1
0.68757
Jurs Fnsa 2
-2.43272
Jurs Fnsa 3
-0.22307
Jurs Fpsa 1
0.31242
Jurs Fpsa 2
0.38046
Jurs Fpsa 3
0.02431
Jurs Pnsa 1
355.608
Jurs Pnsa 2
-1258.17
Jurs Pnsa 3
-115.368
Jurs Ppsa 1
161.581
Jurs Ppsa 3
12.5761
Jurs Wnsa 1
183.916
Jurs Wnsa 2
-650.712
Jurs Wnsa 3
-59.6669
Jurs Wpsa 1
83.5679
Jurs Wpsa 3
6.50422
Num Pi Bonds
0
Tcm Name En
Scrophularia ningpoensis
Level1 Name
2.清热药(64-64)
Level2 Name
4.清热凉血药(6-6)
Admet Psa 2 D
160.613
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
4
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
-0.892
Es Sum Ss Nh2
0
Es Sum Sss Ch
-10.025
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
-1.929
Admet Ext Ppb
-19.2604
Drug Likeness
0.2970.557
Es Count Aa Ch
0
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
0
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
3
Es Count Dss C
1
Es Count S Ch3
0
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
39
Num Fragments
1
Num Hydrogens
22
Num Ring Bonds
16
Organic Count
25
Rad Of Gyration
3.34948
Shadow Xyfrac
0.67605
Shadow Xzfrac
0.67089
Shadow Yzfrac
0.69851
Strain Energy
26.69
Es Count Ss Ch2
2
Es Count Ss Nh2
0
Es Count Sss Ch
9
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
362.121
Molecular Sasa
516.429
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
14.0674
Shadow Ylength
8.88383
Shadow Zlength
5.90798
Level1 Name En
heat-clearing medicinal
Level2 Name En
heat-clearing and blood-cooling medicinal
Admet Bbb Level
4
Isomeric Smiles
C1=CO[C@H]([C@H]2[C@@H]1[C@@H](C=C2CO)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)OC1C=C([C@@H]2[C@H]1C=CO[C@H]2O)CO
Molecular Savol
450.229
Molecule Weight
168.21346.33|346.37
Num Atom Classes
25
Num Bridge Bonds
0
Num H Acceptors
10
Num Repeat Units
0
Admet Ext Cyp2 D6
-4.76663
Admet Solubility
-0.5
Canonical Smiles
C1=COC(C2C1C(C=C2CO)O)OC3C(C(C(C(O3)CO)O)O)OC1C=C(C2C1C=COC2O)CO
Herb Alias Names
479-98-1AucubosiderhinanthinUNII-2G52GS8UMLEINECS 207-540-82G52GS8UMLNSC 407293MFCD00136026Aucubine
Minimized Energy
52.35
Molecular Weight
346.130
Molecular Volume
269.59
Molecular Weight
346.33362.329
Molecule Formula
C15H22O9
Num Macro Chains
0
Molecular Formula
C15H22O9
Molecular Formula
C15H22O10C15H22O9
Molecular Formula
C15H22O9C9H12O3
Num Rotatable Bonds
14
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
25
Num Explicit Bonds
27
Num Negative Atoms
0
Num Positive Atoms
0
Link Ingredient Id
1287.0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
5
Molecular Polar Sasa
253.783
Num Bridge Head Atoms
0
Num Chain Assemblies
7
Num Meso Stereo Atoms
0
Molecular Solubility
-0.25
Admet Ext Hepatotoxic
-5.80046
Admet Unknown Alog P98
0
Molecular Surface Area
328.4
Num Explicit Hydrogens
0
Num H Donors Lipinski
6
Num Pseudo Stereo Atoms
0
Admet Absorption Level
3
Admet Solubility Level
4
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
10
Molecular Polar Surface Area
158.29
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.491
Admet Ext Ppb Applicability#Md
13.0352
Fda Maximum Daily Dose (Fdamdd)
0.019
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
14.1027
Admet Ext Ppb Applicability#Mdpvalue
0.004971
Molecular Fractional Polar Surface Area
0.482
Admet Ext Hepatotoxic Applicability#Md
11.9247
Admet Ext Cyp2 D6 Applicability#Mdpvalue
2e-05
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.00022
Quantitative Estimate Of Drug Likeness（Qed）
0.297