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Herb: 4Ingredient: 1Target: 7Links: 11
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 25767
- Core Entity Id
- 31835
- Source Entity Count
- 1
- Preferred Name
- (-)-medicocarpin
- Name En
- Pubchem Id
- 23724664
- Smiles Canonical
- COC1=CC2=C(C=C1)C3COC4=C(C3O2)C=CC(=C4)OC5C(C(C(C(O5)CO)O)O)O
- Molecular Formula
- C22H24O9
- Molecular Weight
- 432.4250
- Inchikey
- PVEMGMOWXQUWRD-NJAOXFEXSA-N
- Inchi
- InChI=1S/C22H24O9/c1-27-10-2-4-12-14-9-28-15-7-11(3-5-13(15)21(14)30-16(12)6-10)29-22-20(26)19(25)18(24)17(8-23)31-22/h2-7,14,17-26H,8-9H2,1H3/t14-,17+,18+,19-,20+,21-,22+/m0/s1
- Isomeric Smiles
- COC1=CC2=C(C=C1)[C@@H]3COC4=C([C@@H]3O2)C=CC(=C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O
- Cas Id
- Ob Score
- 40.9940
- Mol Logp
- 0.4836
- Num H Donors
- 4
- Num H Acceptors
- 9
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.5460
- Polar Surface Area
- 127.0700
- Molecular Volume
- 326.8700
- Alogp
- 0.7530
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
(-)-Medicocarpin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
(-)-medicocarpin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(-)-medicocarpin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Medicarpin-3-O-glucoside
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Medicarpin-3-o-glucoside
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Medicarpin-3-o-glucoside
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
medicarpin-3-o-glucoside
Role
preferred
Source
TCMBank
Preferred
Yes
Name
黄甘草
Role
TCM_name
Source
TCMBank
Preferred
No
Name
HUANG GAN CAO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Yel low Licorice
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(-)-Medicocarpin
Role
alias
Source
itcmdb_public
Preferred
No
Name
(-)-medicarpin-3-O-glucoside
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2S,3R,4S,5S,6R)-2-[[(6aR,11aR)-9-methoxy-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromen-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
Role
alias
Source
HERB_v2
Preferred
No
Name
(2S,3R,4S,5S,6R)-2-[[(6aR,11aR)-9-methoxy-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromen-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2S,3R,4S,5S,6R)-2-[[(6aR,11aR)-9-methoxy-6a,11a-dihydro-6H-[1]benzoxolo[3,2-c]chromen-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
Role
alias
Source
TCMBank
Preferred
No
Name
(2S,3R,4S,5S,6R)-2-[[(6aR,11aR)-9-methoxy-6a,11a-dihydro-6H-benzofurano[3,2-c]chromen-3-yl]oxy]-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol
Role
alias
Source
TCMBank
Preferred
No
Name
(2S,3R,4S,5S,6R)-2-[[(6aR,11aR)-9-methoxy-6a,11a-dihydro-6H-benzofurano[3,2-c]chromen-3-yl]oxy]-6-methylol-tetrahydropyran-3,4,5-triol
Role
alias
Source
TCMBank
Preferred
No
Name
52766-70-8
Role
alias
Source
HERB_v2
Preferred
No
Name
52766-70-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
C16223
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:80390
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:80390
Role
alias
Source
HERB_v2
Preferred
No
Name
Medicarpin 3-O-glucoside
Role
alias
Source
TCMBank
Preferred
No
Name
Medicarpin 3-O-glucoside
Role
alias
Source
HERB_v2
Preferred
No
Name
Medicarpin glucoside
Role
alias
Source
HERB_v2
Preferred
No
Name
Medicarpin glucoside
Role
alias
Source
itcmdb_public
Preferred
No
Name
Medicocarpin
Role
alias
Source
HERB_v2
Preferred
No
Name
beta-D-Glucopyranoside, (6aR,11aR)-6a,11a-dihydro-9-methoxy-6H-benzofuro[3,2-c][1]benzopyran-3-yl
Role
alias
Source
HERB_v2
Preferred
No
Name
beta-D-Glucopyranoside, (6aR,11aR)-6a,11a-dihydro-9-methoxy-6H-benzofuro[3,2-c][1]benzopyran-3-yl
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
Medicarpin-3-O-glucoside黄甘草HUANG GAN CAOYel low Licorice(-)-medicarpin-3-O-glucoside(2S,3R,4S,5S,6R)-2-[[(6aR,11aR)-9-methoxy-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromen-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol(2S,3R,4S,5S,6R)-2-[[(6aR,11aR)-9-methoxy-6a,11a-dihydro-6H-[1]benzoxolo[3,2-c]chromen-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol(2S,3R,4S,5S,6R)-2-[[(6aR,11aR)-9-methoxy-6a,11a-dihydro-6H-benzofurano[3,2-c]chromen-3-yl]oxy]-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol(2S,3R,4S,5S,6R)-2-[[(6aR,11aR)-9-methoxy-6a,11a-dihydro-6H-benzofurano[3,2-c]chromen-3-yl]oxy]-6-methylol-tetrahydropyran-3,4,5-triol52766-70-8C16223CHEBI:80390Medicarpin 3-O-glucosideMedicarpin glucosideMedicocarpinbeta-D-Glucopyranoside, (6aR,11aR)-6a,11a-dihydro-9-methoxy-6H-benzofuro[3,2-c][1]benzopyran-3-yl
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN034628HBIN034629
Npass
NPC108674NPC201174
Tcmid
13632
Tcmsp
MOL004924
Sym Map
SMIT06762
Pub Chem
2372466444257429
Tcmbank
TCMBANKIN056482TCMBANKIN061887
Etcm Ingredient
Medicarpin-3-O-glucoside
Itcmdb Generated
ITX-INGREDIENT-0E7CE577FC99ITX-INGREDIENT-A0E3A6C8BA6CITX-INGREDIENT-B1B384F35D90
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.87323
Jx
1.29303
Jy
1.37642
Bic
0.72294
Cic
1.08096
Phi
5.54959
Sic
0.7818
Log D
0.753
Sc 0
31
Sc 1
35
Sc 2
52
Type
Other ingredients
Alog P
0.753
Chi 0
21.6979
Chi 1
14.9947
Chi 2
13.7322
In Ch I
InChI=1S/C22H24O9/c1-27-10-2-4-12-14-9-28-15-7-11(3-5-13(15)21(14)30-16(12)6-10)29-22-20(26)19(25)18(24)17(8-23)31-22/h2-7,14,17-26H,8-9H2,1H3/t14-,17+,18+,19-,20+,21-,22+/m0/s1
Mol Wt
432.4250000000001
Pmi X
181.554
Energy
70.94
Sc 3 C
13
Sc 3 P
75
Smiles
COC1=CC2=C(C=C1)C3COC4=C(C3O2)C=CC(=C4)OC5C(C(C(C(O5)CO)O)O)O[C@]1([H])(O[H])[C@@]([H])(C([H])([H])O[H])O[C@@]([H])(Oc2c([H])c(OC([H])([H])[C@@]([H])(c3c(c([H])c(OC([H])([H])[H])c([H])c3[H])O4)[C@@]45[H])c5c([H])c2[H])[C@]([H])(O[H])[C@@]1([H])O[H]
Zagreb
174
Chi 3 C
2.19659
Chi 3 P
12.8843
Chi V 0
16.7499
Chi V 1
10.0836
Chi V 2
7.87446
Kappa 1
22.7755
Kappa 2
9.33062
Kappa 3
4.18133
Mol Log P
0.4835999999999994
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
105.205
Chi 3 Ch
0
Dipole X
0.5854
Dipole Y
4.03254
Dipole Z
1.12146
Iac Mean
1.47816
In Ch Ikey
PVEMGMOWXQUWRD-NJAOXFEXSA-N
Is Chiral
0
Ob Score
40.9939719940.99397240.994
Suppress
0
Tcm Name
黄甘草
Chi V 3 C
1.01647
Chi V 3 P
6.05022
Es Sum D O
0
Es Sum T N
0
E Adj Equ
513.528
E Adj Mag
696.846
Hba Count
5
Hbd Count
4
Iac Total
81.2989
Jurs Rasa
0.60449
Jurs Rncg
0.11518
Jurs Rncs
4.76385
Jurs Rpcg
0.14565
Jurs Rpcs
1.2665
Jurs Rpsa
0.3955
Jurs Sasa
611.713
Jurs Tasa
369.777
Jurs Tpsa
241.936
Num Atoms
31
Num Bonds
35
Num Rings
5
Shadow Xy
109.092
Shadow Xz
74.0756
Shadow Yz
33.8502
Shadow Nu
3.63809
Tcm Name2
HUANG GAN CAO
V Adj Equ
361.756
V Adj Mag
429.05
Mol2 Path
/TCM_database/2003_3d_all/5258.mol2
Reference
1256
Chi V 3 Ch
0
Dipole Mag
4.22632
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
39.355
Es Sum Ss O
28.529
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
20.9535
Kappa 2 Am
8.21042
Kappa 3 Am
3.57614
Num Hdonors
4
Num Chains
6
Num Rings3
0
Num Rings4
0
Num Rings5
1
Num Rings6
4
Num Rings7
0
Num Rings8
0
Es Count D O
0
Es Count T N
0
Es Sum Aa Ch
10.943
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
4.363
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
Es Sum S Ch3
1.61
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-170.686
Jurs Dpsa 3
110.467
Jurs Fnsa 1
0.63951
Jurs Fnsa 2
-2.18501
Jurs Fnsa 3
-0.15388
Jurs Fpsa 1
0.36048
Jurs Fpsa 2
0.47535
Jurs Fpsa 3
0.02671
Jurs Pnsa 1
391.199
Jurs Pnsa 2
-1336.6
Jurs Pnsa 3
-94.1244
Jurs Ppsa 1
220.513
Jurs Ppsa 3
16.3426
Jurs Wnsa 1
239.302
Jurs Wnsa 2
-817.614
Jurs Wnsa 3
-57.5771
Jurs Wpsa 1
134.891
Jurs Wpsa 3
9.99696
Num Pi Bonds
0
Tcm Name En
Yel low Licorice
Admet Psa 2 D
127.912
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
5
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
-0.093
Es Sum Ss Nh2
0
Es Sum Sss Ch
-6.875
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
9
Num H Donors
4
Admet Alog P98
0.753
Admet Ext Ppb
-11.0733
Drug Likeness
0.546
Es Count Aa Ch
6
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
6
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
0
Es Count Dss C
0
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
9
Num Fragments
1
Num Hydrogens
24
Num Ring Bonds
26
Organic Count
31
Rad Of Gyration
3.92015
Shadow Xyfrac
0.59492
Shadow Xzfrac
0.66478
Shadow Yzfrac
0.67158
Strain Energy
47.97
Es Count Ss Ch2
2
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
432.142
Molecular Sasa
605.891
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
20.1343
Shadow Ylength
9.1075
Shadow Zlength
5.53427
Admet Bbb Level
4
Isomeric Smiles
COC1=CC2=C(C=C1)[C@@H]3COC4=C([C@@H]3O2)C=CC(=C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O
Molecular Savol
531.225
Molecule Weight
432.46
Num Atom Classes
31
Num Bridge Bonds
0
Num H Acceptors
9
Num Repeat Units
0
Admet Ext Cyp2 D6
-4.39124
Admet Solubility
-2.676
Canonical Smiles
COC1=CC2=C(C=C1)C3COC4=C(C3O2)C=CC(=C4)OC5C(C(C(C(O5)CO)O)O)O
Herb Alias Names
(-)-MedicocarpinMedicarpin 3-O-glucoside52766-70-8Medicarpin glucoside(-)-medicarpin-3-O-glucoside(2S,3R,4S,5S,6R)-2-[[(6aR,11aR)-9-methoxy-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromen-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triolCHEBI:80390beta-D-Glucopyranoside, (6aR,11aR)-6a,11a-dihydro-9-methoxy-6H-benzofuro[3,2-c][1]benzopyran-3-ylMedicocarpin
Minimized Energy
22.97
Molecular Weight
432.140
Molecular Volume
326.87
Molecular Weight
432.4 g/mol432.421
Num Macro Chains
0
Molecular Formula
C22H24O9
Molecular Formula
C22H24O9
Molecular Formula
C22H24O9
Num Rotatable Bonds
4
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
31
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
188.811
Num Bridge Head Atoms
0
Num Chain Assemblies
6
Num Meso Stereo Atoms
0
Molecular Solubility
-2.956
Admet Ext Hepatotoxic
-3.65464
Admet Unknown Alog P98
0
Molecular Surface Area
393.18
Num Explicit Hydrogens
0
Num H Donors Lipinski
4
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
3
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
9
Molecular Polar Surface Area
127.07
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.311
Admet Ext Ppb Applicability#Md
12.1925
Fda Maximum Daily Dose (Fdamdd)
0.078
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
11.4339
Admet Ext Ppb Applicability#Mdpvalue
0.060324
Molecular Fractional Polar Surface Area
0.323
Admet Ext Hepatotoxic Applicability#Md
9.12349
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.009578
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.395724
Quantitative Estimate Of Drug Likeness（Qed）
0.546