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Herb: 12Ingredient: 1Links: 12
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 25673
- Core Entity Id
- 31730
- Source Entity Count
- 1
- Preferred Name
- Marmesinin
- Name En
- Pubchem Id
- 216283
- Smiles Canonical
- CC(C)(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1Cc2cc3ccc(=O)oc3cc2O1
- Molecular Formula
- C20H24O9
- Molecular Weight
- 408.4030
- Inchikey
- HXCGUCZXPFBNRD-NEDVQNLSSA-N
- Inchi
- InChI=1S/C20H24O9/c1-20(2,29-19-18(25)17(24)16(23)13(8-21)28-19)14-6-10-5-9-3-4-15(22)27-11(9)7-12(10)26-14/h3-5,7,13-14,16-19,21,23-25H,6,8H2,1-2H3/t13-,14+,16-,17+,18-,19+/m1/s1
- Isomeric Smiles
- CC(C)([C@@H]1CC2=C(O1)C=C3C(=C2)C=CC(=O)O3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O
- Cas Id
- 495-30-7
- Ob Score
- 14.6174
- Mol Logp
- -0.3084
- Num H Donors
- 4
- Num H Acceptors
- 9
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.5020
- Polar Surface Area
- 134.9100
- Molecular Volume
- 315.5500
- Alogp
- 0.2820
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Marmesinin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Marmesinin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Marmesinin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
marmesinin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
marmesinin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
北沙蔘
Role
TCM_name
Source
TCMBank
Preferred
No
Name
臭草;独活;北沙参
Role
TCM_name
Source
TCMBank
Preferred
No
Name
CHOU CAO;DU HUO;BEI SHA SHEN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Common Rue;DoubIeteeth Pubescent AngeIica;Coastal Glehnia
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Glehnia littoralis
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(-)-Marmesinin
Role
alias
Source
HERB_v2
Preferred
No
Name
(-)-Marmesinin
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2S)-2-[2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]-2,3-dihydrofuro[3,2-g]chromen-7-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(2S)-2-[2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]-2,3-dihydrofuro[3,2-g]chromen-7-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
1C1VEU88IF
Role
alias
Source
HERB_v2
Preferred
No
Name
1C1VEU88IF
Role
alias
Source
itcmdb_public
Preferred
No
Name
495-30-7
Role
alias
Source
HERB_v2
Preferred
No
Name
495-30-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
Ammajin
Role
alias
Source
HERB_v2
Preferred
No
Name
Ammajin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Ammijin
Role
alias
Source
HERB_v2
Preferred
No
Name
Ammijin
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:132401
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:132401
Role
alias
Source
HERB_v2
Preferred
No
Name
NODAKENIN, (-)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
NODAKENIN, (-)-
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-1C1VEU88IF
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-1C1VEU88IF
Role
alias
Source
HERB_v2
Preferred
No
Name
13.补虚药(60-62)
Role
level1_name
Source
TCMBank
Preferred
No
Name
tonifying and replenishing medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
4.补阴药(17-17)
Role
level2_name
Source
TCMBank
Preferred
No
Name
yin-tonifying medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Name
3'-hydroxymarmesinin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
白芷
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Angelica dahurica
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
1.解表药(28-28)
Role
level1_name
Source
TCMBank
Preferred
No
Name
exterior-releasing medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
1.发散风寒药(16-16)
Role
level2_name
Source
TCMBank
Preferred
No
Name
wind-cold-dispersing
Role
level2_name_en
Source
TCMBank
Preferred
No
Name
(-)-marmesin beta-D-glucoside
Role
alias
Source
TCMBank
Preferred
No
Name
(2S)-2-[1-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-ethyl]-2,3-dihydrofuro[3,2-g]chromen-7-one
Role
alias
Source
TCMBank
Preferred
No
Name
(2S)-2-[1-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-ethyl]-2,3-dihydrofuro[3,2-g]chromen-7-one
Role
alias
Source
TCMBank
Preferred
No
Name
(2S)-2-[1-methyl-1-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-tetrahydropyranyl]oxy]ethyl]-2,3-dihydrofuro[3,2-g]chromen-7-one
Role
alias
Source
TCMBank
Preferred
No
Name
(S)-2-(1-(beta-D-Glucopyranosyloxy)-1-methylethyl)-2,3-dihydro-7H-furo(3,2-g)(1)benzopyran-7-one
Role
alias
Source
TCMBank
Preferred
No
Name
2-[(2S)-7-oxo-2,3-dihydro-7H-furo[3,2-9][1]benzopyran-2-yl]propan-2-yl beta-D-glucopyranoside
Role
alias
Source
TCMBank
Preferred
No
Name
2-[(2s)-7-oxo-2,3-dihydro-7h-furo[3,2-g]chromen-2-yl]propan-2-yl
Role
alias
Source
TCMBank
Preferred
No
Name
27497-13-8
Role
alias
Source
TCMBank
Preferred
No
Name
7H-Furo(3,2-g)(1)benzopyran-7-one, 2-(1-(beta-D-glucopyranosyloxy)-1-methylethyl)-2,3-dihydro-, (S)-, 2-(1-(beta-D-glucopyranosyloxy)-1-methylethyl)-2,3-dihydro-, (S)-
Role
alias
Source
TCMBank
Preferred
No
Name
7h-furo benzopyran-7-one,2-(1-2,3-dihydro-, -
Role
alias
Source
TCMBank
Preferred
No
Name
AC1L50FF
Role
alias
Source
TCMBank
Preferred
No
Name
AC1Q6A35
Role
alias
Source
TCMBank
Preferred
No
Name
MolPort-039-338-572
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC31597169
Role
alias
Source
TCMBank
Preferred
No
Name
marmesinin, 7H-Furo(3,2-g)(1)benzopyran-7-one, A-d-glucopyranoside
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
北沙蔘臭草;独活;北沙参CHOU CAO;DU HUO;BEI SHA SHENCommon Rue;DoubIeteeth Pubescent AngeIica;Coastal GlehniaGlehnia littoralis(-)-Marmesinin(2S)-2-[2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]-2,3-dihydrofuro[3,2-g]chromen-7-one1C1VEU88IF495-30-7AmmajinAmmijinCHEBI:132401NODAKENIN, (-)-UNII-1C1VEU88IF13.补虚药(60-62)tonifying and replenishing medicinal4.补阴药(17-17)yin-tonifying medicinal3'-hydroxymarmesinin白芷Angelica dahurica1.解表药(28-28)exterior-releasing medicinal1.发散风寒药(16-16)wind-cold-dispersing(-)-marmesin beta-D-glucoside(2S)-2-[1-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-ethyl]-2,3-dihydrofuro[3,2-g]chromen-7-one(2S)-2-[1-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-ethyl]-2,3-dihydrofuro[3,2-g]chromen-7-one(2S)-2-[1-methyl-1-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-tetrahydropyranyl]oxy]ethyl]-2,3-dihydrofuro[3,2-g]chromen-7-one(S)-2-(1-(beta-D-Glucopyranosyloxy)-1-methylethyl)-2,3-dihydro-7H-furo(3,2-g)(1)benzopyran-7-one2-[(2S)-7-oxo-2,3-dihydro-7H-furo[3,2-9][1]benzopyran-2-yl]propan-2-yl beta-D-glucopyranoside2-[(2s)-7-oxo-2,3-dihydro-7h-furo[3,2-g]chromen-2-yl]propan-2-yl27497-13-87H-Furo(3,2-g)(1)benzopyran-7-one, 2-(1-(beta-D-glucopyranosyloxy)-1-methylethyl)-2,3-dihydro-, (S)-, 2-(1-(beta-D-glucopyranosyloxy)-1-methylethyl)-2,3-dihydro-, (S)-7h-furo benzopyran-7-one,2-(1-2,3-dihydro-, -AC1L50FFAC1Q6A35MolPort-039-338-572ZINC31597169marmesinin, 7H-Furo(3,2-g)(1)benzopyran-7-one, A-d-glucopyranoside
Cross References
Trusted external identifiers retained for this final record.
Cas
27497-13-8495-30-7
Herb
HBIN034508HBIN015867
Npass
NPC276761
Tcmid
13565
Tcmsp
MOL001946MOL011973
Sym Map
SMIT00834SMIT04281
Pub Chem
216283
Tcmbank
TCMBANKIN011554TCMBANKIN053067TCMBANKIN032586TCMBANKIN059100
Etcm Ingredient
marmesinin3'-hydroxymarmesininAmmijin
Itcmdb Generated
ITX-INGREDIENT-54393F1DC18BITX-INGREDIENT-CE17C88B4BF9ITX-INGREDIENT-FF9AD843FDB2ITX-INGREDIENT-C162BF61A812ITX-INGREDIENT-EB75D6B4BC68ITX-INGREDIENT-17C3E9B810A5
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.92627
Jx
1.42087
Jy
1.51582
Bic
0.75368
Cic
0.9317
Phi
5.34309
Sic
0.80821
Log D
0.282
Sc 0
29
Sc 1
32
Sc 2
49
Type
Other ingredients
Alog P
0.282
Chi 0
20.9219
Chi 1
13.6907
Chi 2
13.5324
In Ch I
InChI=1S/C20H24O9/c1-20(2,29-19-18(25)17(24)16(23)13(8-21)28-19)14-6-10-5-9-3-4-15(22)27-11(9)7-12(10)26-14/h3-5,7,13-14,16-19,21,23-25H,6,8H2,1-2H3/t13-,14+,16-,17+,18-,19+/m1/s1
Mol Wt
408.4030000000001
Pmi X
153.383153.861
Cas Id
495-30-727497-13-8
Energy
44.8380.4
Sc 3 C
15
Sc 3 P
66
Smiles
[C@]1([H])(O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]([H])(C([H])([H])O[H])O[C@@]1([H])OC(C([H])([H])[H])(C([H])([H])[H])[C@@]2([H])C([H])([H])c(c([H])c(C([H])=C([H])C(=O)O3)c3c4[H])c4O2c1([H])c(O[C@]([H])(C(C([H])([H])[H])(O[C@@]2([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[H])C([H])([H])[H])C3([H])[H])c3c([H])c(C([H])=C([H])C(=O)O4)c14
Zagreb
162
37 Flag
37
Chi 3 C
3.060833.06084
Chi 3 P
11.6234
Chi V 0
16.0178
Chi V 1
9.41169
Chi V 2
7.98138
C Count
20
Kappa 1
22.2031
Kappa 2
8.50145
Kappa 3
4.34527
Mol Log P
-0.3084
N Count
0
O Count
9
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
98.827
Chi 3 Ch
0
Dipole X
-3.79932-4.02877
Dipole Y
11.574612.0032
Dipole Z
0.367730.96279
Iac Mean
1.4825
In Ch Ikey
HXCGUCZXPFBNRD-NEDVQNLSSA-N
Is Chiral
0
Ob Score
14.6173955814.61739558;15.47996591
Suppress
0
Tcm Name
北沙蔘臭草;独活;北沙参
Chi V 3 C
1.57317
Chi V 3 P
5.52073
Es Sum D O
11.439
Es Sum T N
0
E Adj Equ
466.15
E Adj Mag
648.242
Hba Count
5
Hbd Count
4
Iac Total
78.5728
Jurs Rasa
0.539440.54817
Jurs Rncg
0.11985
Jurs Rncs
6.087176.16423
Jurs Rpcg
0.20618
Jurs Rpcs
1.842562.04175
Jurs Rpsa
0.451820.46055
Jurs Sasa
585.12590.555
Jurs Tasa
318.573320.747
Jurs Tpsa
264.373271.982
Num Atoms
29
Num Bonds
32
Num Rings
4
Shadow Xy
102.19103.461
Shadow Xz
69.074469.2807
Shadow Yz
35.402336.2273
Shadow Nu
3.063513.15737
Tcm Name2
CHOU CAO;DU HUO;BEI SHA SHEN
V Adj Equ
326.548
V Adj Mag
384
Mol2 Path
/TCM_database/13.补虚药(60-62)/4.补阴药(17-17)/北沙蔘/Structure/3D/marmesinin.mol2/TCM_database/2003_3d_all/5218.mol2
Reference
6, 344, 3525, 4154
Chi V 3 Ch
0
Dipole Mag
12.261312.6269
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
39.44
Es Sum Ss O
22.568
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
20.5774
Kappa 2 Am
7.53007
Kappa 3 Am
3.75953
Num Hdonors
4
Num Chains
8
Num Rings3
0
Num Rings4
0
Num Rings5
1
Num Rings6
3
Num Rings7
0
Num Rings8
0
Es Count D O
1
Es Count T N
0
Es Sum Aa Ch
3.549
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
2.689
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
3.04
Es Sum Dss C
-0.446
Es Sum S Ch3
3.509
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-215.585-215.706
Jurs Dpsa 3
107.154109.636
Jurs Fnsa 1
0.682630.68422
Jurs Fnsa 2
-2.24142-2.24665
Jurs Fnsa 3
-0.16224-0.16415
Jurs Fpsa 1
0.315770.31736
Jurs Fpsa 2
0.444830.44707
Jurs Fpsa 3
0.020890.0215
Jurs Pnsa 1
400.352403.131
Jurs Pnsa 2
-1314.55-1323.68
Jurs Pnsa 3
-94.9278-96.9348
Jurs Ppsa 1
184.768187.424
Jurs Ppsa 3
12.226712.7011
Jurs Wnsa 1
234.254238.071
Jurs Wnsa 2
-769.171-781.705
Jurs Wnsa 3
-55.5441-57.2453
Jurs Wpsa 1
108.111110.684
Jurs Wpsa 3
7.154067.50069
Num Pi Bonds
0
Tcm Name En
Common Rue;DoubIeteeth Pubescent AngeIica;Coastal GlehniaGlehnia littoralis
Level1 Name
13.补虚药(60-62)
Level2 Name
4.补阴药(17-17)
Admet Psa 2 D
136.283
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
4
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
-0.025
Es Sum Ss Nh2
0
Es Sum Sss Ch
-7.224
Es Sum Sss Nh
0
Es Sum Ssss C
-0.959
Es Sum Ssss N
0
Nplus O Count
9
Num H Donors
4
Admet Alog P98
0.283
Admet Ext Ppb
-15.6304
Drug Likeness
0.502
Es Count Aa Ch
2
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
4
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
2
Es Count Dss C
1
Es Count S Ch3
2
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
21
Organic Count
29
Rad Of Gyration
4.818234.82376
Shadow Xyfrac
0.603080.60787
Shadow Xzfrac
0.619140.64336
Shadow Yzfrac
0.654970.65673
Strain Energy
26.1245.59
Es Count Ss Ch2
2
Es Count Ss Nh2
0
Es Count Sss Ch
6
Es Count Sss Nh
0
Es Count Ssss C
1
Es Count Ssss N
0
Molecular Mass
408.142
Molecular Sasa
571.897
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
18.439118.4872
Shadow Ylength
9.165519.23054
Shadow Zlength
5.839996.03464
Level1 Name En
tonifying and replenishing medicinal
Level2 Name En
yin-tonifying medicinal
Admet Bbb Level
4
Isomeric Smiles
CC(C)([C@@H]1CC2=C(O1)C=C3C(=C2)C=CC(=O)O3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O
Molecular Savol
500.841
Molecule Weight
408.44
Num Atom Classes
28
Num Bridge Bonds
0
Num H Acceptors
9
Num Repeat Units
0
Admet Ext Cyp2 D6
-8.82591
Admet Solubility
-2.269
Canonical Smiles
CC(C)(C1CC2=C(O1)C=C3C(=C2)C=CC(=O)O3)OC4C(C(C(C(O4)CO)O)O)O
Herb Alias Names
Ammijin495-30-7Ammajin(-)-MarmesininUNII-1C1VEU88IF1C1VEU88IFNODAKENIN, (-)-CHEBI:132401(2S)-2-[2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]-2,3-dihydrofuro[3,2-g]chromen-7-one
Minimized Energy
18.7134.81
Molecular Weight
408.140
Molecular Volume
315.55315.9
Molecular Weight
408.399
Molecule Formula
C20H24O9
Num Macro Chains
0
Molecular Formula
C20H24O9
Molecular Formula
C20H24O9
Molecular Formula
C20H24O9
Num Rotatable Bonds
4
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
29
Num Explicit Bonds
32
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
4
Molecular Polar Sasa
209.62
Num Bridge Head Atoms
0
Num Chain Assemblies
6
Num Meso Stereo Atoms
0
Molecular Solubility
-2.776
Admet Ext Hepatotoxic
-7.47218
Admet Unknown Alog P98
0
Molecular Surface Area
386.72
Num Explicit Hydrogens
0
Num H Donors Lipinski
4
Num Pseudo Stereo Atoms
0
Admet Absorption Level
1
Admet Solubility Level
3
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
9
Molecular Polar Surface Area
134.91
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.366
Admet Ext Ppb Applicability#Md
13.4545
Fda Maximum Daily Dose (Fdamdd)
0.395
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
18.5618
Admet Ext Ppb Applicability#Mdpvalue
0.001054
Molecular Fractional Polar Surface Area
0.348
Admet Ext Hepatotoxic Applicability#Md
12.324
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.0000414.1e-05
Quantitative Estimate Of Drug Likeness（Qed）
0.502