Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 2Ingredient: 1Target: 12Links: 14
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 26460
- Core Entity Id
- 32599
- Source Entity Count
- 1
- Preferred Name
- Militarin
- Name En
- Pubchem Id
- 171638
- Smiles Canonical
- CC(C)CC(CC(=O)OCC1=CC=C(C=C1)OC2C(C(C(C(O2)CO)O)O)O)(C(=O)OCC3=CC=C(C=C3)OC4C(C(C(C(O4)CO)O)O)O)O
- Molecular Formula
- C34H46O17
- Molecular Weight
- 726.7250
- Inchikey
- GQNUDXCKVPLQBI-KIQVUASESA-N
- Inchi
- InChI=1S/C34H46O17/c1-17(2)11-34(45,33(44)47-16-19-5-9-21(10-6-19)49-32-30(43)28(41)26(39)23(14-36)51-32)12-24(37)46-15-18-3-7-20(8-4-18)48-31-29(42)27(40)25(38)22(13-35)50-31/h3-10,17,22-23,25-32,35-36,38-43,45H,11-16H2,1-2H3/t22-,23-,25-,26-,27+,28+,29-,30-,31-,32-,34-/m1/s1
- Isomeric Smiles
- CC(C)C[C@@](CC(=O)OCC1=CC=C(C=C1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)(C(=O)OCC3=CC=C(C=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O
- Cas Id
- 58139-23-4
- Ob Score
- 4.3780
- Mol Logp
- -2.0021
- Num H Donors
- 9
- Num H Acceptors
- 17
- Num Rotatable Bonds
- 15
- Drug Likeness
- 0.0900
- Polar Surface Area
- 272.0000
- Molecular Volume
- 459.0000
- Alogp
- 0.0000
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Militarin_Qt
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Militarin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Militarin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Militarin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Militarin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Militarin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Militarin_Qt
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Militarin_qt
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Militarin_qt
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Militarin_qt
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(2R)-2-hydroxy-2-isobutyl-succinic acid bis[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxybenzyl] ester
Role
alias
Source
TCMBank
Preferred
No
Name
(2R)-2-hydroxy-2-isobutylbutanedioic acid bis[[4-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-tetrahydropyranyl]oxy]phenyl]methyl] ester
Role
alias
Source
TCMBank
Preferred
No
Name
1ST15437
Role
alias
Source
HERB_v2
Preferred
No
Name
1ST15437
Role
alias
Source
itcmdb_public
Preferred
No
Name
58139-23-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
58139-23-4
Role
alias
Source
HERB_v2
Preferred
No
Name
58139-23-4
Role
alias
Source
TCMBank
Preferred
No
Name
AKOS032946001
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS032946001
Role
alias
Source
itcmdb_public
Preferred
No
Name
Bis(4-(glucopyranosyloxy)benzyl) 2-sec-butylmalate
Role
alias
Source
HERB_v2
Preferred
No
Name
Bis(4-(glucopyranosyloxy)benzyl) 2-sec-butylmalate
Role
alias
Source
itcmdb_public
Preferred
No
Name
Bis(4-(glucopyranosyloxy)benzyl) 2-sec-butylmalate
Role
alias
Source
TCMBank
Preferred
No
Name
CHEMBL3902831
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL3902831
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID50973710
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID50973710
Role
alias
Source
itcmdb_public
Preferred
No
Name
Militarine
Role
alias
Source
HERB_v2
Preferred
No
Name
Militarine
Role
alias
Source
itcmdb_public
Preferred
No
Name
ZB1860
Role
alias
Source
HERB_v2
Preferred
No
Name
ZB1860
Role
alias
Source
itcmdb_public
Preferred
No
Name
beta-D-Glucopyranoside, (2-hydroxy-2-(2-methylpropyl)-1,4-dioxo-1,4-butanediyl)bis(oxymethylene-4,1-phenylene)bis-, (R)-
Role
alias
Source
TCMBank
Preferred
No
Name
bis[[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl] (2R)-2-hydroxy-2-(2-methylpropyl)butanedioate
Role
alias
Source
HERB_v2
Preferred
No
Name
bis[[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl] (2R)-2-hydroxy-2-(2-methylpropyl)butanedioate
Role
alias
Source
TCMBank
Preferred
No
Name
bis[[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl] (2R)-2-hydroxy-2-(2-methylpropyl)butanedioate
Role
alias
Source
itcmdb_public
Preferred
No
Name
bis[[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxyphenyl]methyl] (2R)-2-hydroxy-2-isobutyl-butanedioate
Role
alias
Source
TCMBank
Preferred
No
Name
militarine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
山慈菇
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Cremastra appendiculata
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Asarum sagittarioides
Role
TCM_name_en
Source
TCMBank
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
3.清热解毒药(30-30)
Role
level2_name
Source
TCMBank
Preferred
No
Name
heat-clearing and detoxicating medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
Militarin_Qt(2R)-2-hydroxy-2-isobutyl-succinic acid bis[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxybenzyl] ester(2R)-2-hydroxy-2-isobutylbutanedioic acid bis[[4-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-tetrahydropyranyl]oxy]phenyl]methyl] ester1ST1543758139-23-4AKOS032946001Bis(4-(glucopyranosyloxy)benzyl) 2-sec-butylmalateCHEMBL3902831DTXSID50973710MilitarineZB1860beta-D-Glucopyranoside, (2-hydroxy-2-(2-methylpropyl)-1,4-dioxo-1,4-butanediyl)bis(oxymethylene-4,1-phenylene)bis-, (R)-bis[[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl] (2R)-2-hydroxy-2-(2-methylpropyl)butanedioatebis[[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxyphenyl]methyl] (2R)-2-hydroxy-2-isobutyl-butanedioate山慈菇Cremastra appendiculataAsarum sagittarioides2.清热药(64-64)heat-clearing medicinal3.清热解毒药(30-30)heat-clearing and detoxicating medicinal
Cross References
Trusted external identifiers retained for this final record.
Cas
58139-23-4
Herb
HBIN035525HBIN035526
Npass
NPC264381
Tcmsp
MOL007989MOL007990
Sym Map
SMIT09328SMIT09329
Pub Chem
171638
Tcmbank
TCMBANKIN002984TCMBANKIN012947TCMBANKIN035573
Etcm Ingredient
Militarinmilitarine
Itcmdb Generated
ITX-INGREDIENT-3E37F8CB2C85ITX-INGREDIENT-5C4FA049B11DITX-INGREDIENT-9176F9C61C28
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
Alog P
0
In Ch I
InChI=1S/C34H46O17/c1-17(2)11-34(45,33(44)47-16-19-5-9-21(10-6-19)49-32-30(43)28(41)26(39)23(14-36)51-32)12-24(37)46-15-18-3-7-20(8-4-18)48-31-29(42)27(40)25(38)22(13-35)50-31/h3-10,17,22-23,25-32,35-36,38-43,45H,11-16H2,1-2H3/t22-,23-,25-,26-,27+,28+,29-,30-,31-,32-,34-/m1/s1
Mol Wt
726.7250000000006
Cas Id
58139-23-4
Smiles
CC(C)CC(CC(=O)OCC1=CC=C(C=C1)OC2C(C(C(C(O2)CO)O)O)O)(C(=O)OCC3=CC=C(C=C3)OC4C(C(C(C(O4)CO)O)O)O)O
37 Flag
37
C Count
34
Mol Log P
-2.002099999999996
N Count
0
O Count
17
P Count
0
S Count
0
Version
v1,v2
In Ch Ikey
GQNUDXCKVPLQBI-KIQVUASESA-N
Ob Score
4.3784.3784664.3784661855.8616245845.8616255.862
Suppress
0
Tcm Name
山慈菇
Tcm Name2
Cremastra appendiculata
Mol2 Path
/TCM_database/2.清热药(64-64)/3.清热解毒药(30-30)/山慈菇/Cremastra appendiculata/Structure/militarine.mol2
Num Hdonors
9
Tcm Name En
Asarum sagittarioides
Level1 Name
2.清热药(64-64)
Level2 Name
3.清热解毒药(30-30)
Num H Donors
9
Drug Likeness
0.09
Num Hacceptors
17
Level1 Name En
heat-clearing medicinal
Level2 Name En
heat-clearing and detoxicating medicinal
Isomeric Smiles
CC(C)C[C@@](CC(=O)OCC1=CC=C(C=C1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)(C(=O)OCC3=CC=C(C=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O
Molecule Weight
402.48726.8
Num H Acceptors
17
Canonical Smiles
CC(C)CC(CC(=O)OCC1=CC=C(C=C1)OC2C(C(C(C(O2)CO)O)O)O)(C(=O)OCC3=CC=C(C=C3)OC4C(C(C(C(O4)CO)O)O)O)O
Herb Alias Names
Militarine58139-23-4Bis(4-(glucopyranosyloxy)benzyl) 2-sec-butylmalatebis[[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl] (2R)-2-hydroxy-2-(2-methylpropyl)butanedioateCHEMBL3902831DTXSID50973710ZB1860AKOS0329460011ST15437
Molecular Weight
726.270
Molecular Volume
459
Molecular Weight
726.72
Molecular Formula
C34H46O17
Molecular Formula
C34H46O17
Molecular Formula
C34H46O17
Num Rotatable Bonds
15
Num Rotatable Bonds
17
Molecular Polar Surface Area
272
Fda Maximum Daily Dose (Fdamdd)
0.001
Quantitative Estimate Of Drug Likeness（Qed）
0.090