Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 12Ingredient: 1Reference: 9Target: 11Links: 32
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 26671
- Core Entity Id
- 32835
- Source Entity Count
- 1
- Preferred Name
- Morroniside
- Name En
- Pubchem Id
- 102004523
- Smiles Canonical
- [C@@]1([H])(O[H])C([H])([H])[C@@]([H])(C(C(OC([H])([H])[H])=O)=C([H])O[C@@]2([H])O[C@@]3([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]3([H])O[H])[C@@]2([H])[C@]([H])(C([H])([H])[ H])O1
- Molecular Formula
- C17H26O11
- Molecular Weight
- 406.3840
- Inchikey
- YTZSBJLNMIQROD-KKXWVXHZSA-N
- Inchi
- InChI=1S/C17H26O11/c1-6-11-7(3-10(19)26-6)8(15(23)24-2)5-25-16(11)28-17-14(22)13(21)12(20)9(4-18)27-17/h5-7,9-14,16-22H,3-4H2,1-2H3/t6-,7+,9+,10+,11+,12+,13-,14+,16-,17-/m0/s1
- Isomeric Smiles
- C[C@H]1[C@@H]2[C@H](C[C@@H](O1)O)C(=CO[C@H]2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C(=O)OC
- Cas Id
- 25406-64-8
- Ob Score
- 1.6770
- Mol Logp
- -2.4243
- Num H Donors
- 5
- Num H Acceptors
- 11
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.3150
- Polar Surface Area
- 164.0000
- Molecular Volume
- 260.0000
- Alogp
- -2.0000
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
(1S,4As,6R,8S,8As)-6-Hydroxy-8-Methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-Trihydroxy-6-Methylol-Tetrahydropyran-2-Yl]Oxy-1,4A,5,6,8,8A-Hexahydropyrano[4,3-D]Pyran-4-Carboxylic Acid Methyl Ester
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Methyl (1S,3R,4As,8S,8As)-3-Hydroxy-1-Methyl-8-[(2S,3R,4S,5S,6R)-3,4,5-Trihydroxy-6-(Hydroxymethyl)Oxan-2-Yl]Oxy-1,3,4,4A,8,8A-Hexahydropyrano[3,4-C]Pyran-5-Carboxylate
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Morroniside_Qt
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
(1S,4As,6R,8S,8As)-6-Hydroxy-8-Methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-Trihydroxy-6-Methylol-Tetrahydropyran-2-Yl]Oxy-1,4A,5,6,8,8A-Hexahydropyrano[4,3-D]Pyran-4-Carboxylic Acid Methyl Ester
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
(1S,4aS,6R,8S,8aS)-6-hydroxy-8-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-1,4a,5,6,8,8a-hexahydropyrano[4,3-d]pyran-4-carboxylic acid methyl ester
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(1S,4aS,6R,8S,8aS)-6-hydroxy-8-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-1,4a,5,6,8,8a-hexahydropyrano[4,3-d]pyran-4-carboxylic acid methyl ester
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(1s,4as,6r,8s,8as)-6-hydroxy-8-methyl-1-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-1,4a,5,6,8,8a-hexahydropyrano[4,3-d]pyran-4-carboxylic acid methyl ester
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(1s,4as,6r,8s,8as)-6-hydroxy-8-methyl-1-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-1,4a,5,6,8,8a-hexahydropyrano[4,3-d]pyran-4-carboxylic acid methyl ester
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Methyl (1S,3R,4As,8S,8As)-3-Hydroxy-1-Methyl-8-[(2S,3R,4S,5S,6R)-3,4,5-Trihydroxy-6-(Hydroxymethyl)Oxan-2-Yl]Oxy-1,3,4,4A,8,8A-Hexahydropyrano[3,4-C]Pyran-5-Carboxylate
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Morroniside
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Morroniside
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Morroniside
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Morroniside
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Morroniside_Qt
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Morroniside_qt
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Morroniside_qt
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
morroniside_qt
Role
preferred
Source
TCMBank
Preferred
Yes
Name
山茱萸
Role
TCM_name
Source
TCMBank
Preferred
No
Name
莫罗氏忍冬;五福花;败酱(白花败酱);赞氏龙胆;山茱萸;日本双蝴蝶*
Role
TCM_name
Source
TCMBank
Preferred
No
Name
MO LUO SHI REN DONG;WU FU HUA;BAI JIANG;ZAN SHI LONG DAN;SHAN ZHU YU;RI BEN SHUANG HU DIE
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Cornus officinalis
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Morrow Honeysuckle;Muskroot;Whiteflower Patrinia;Thunberg Gentian*;Asiatic Cornelian Cherry;Japanese Dualbutterfly*
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(1S,4aS,6R,8S,8aS)-6-hydroxy-8-methyl-1-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-tetrahydropyranyl]oxy]-1,4a,5,6,8,8a-hexahydropyrano[4,3-d]pyran-4-carboxylic acid methyl ester
Role
alias
Source
TCMBank
Preferred
No
Name
(7Beta-Hydroxy)-Morroniside
Role
alias
Source
itcmdb_public
Preferred
No
Name
(7Beta-Hydroxy)-Morroniside
Role
alias
Source
HERB_v2
Preferred
No
Name
25406-64-8
Role
alias
Source
HERB_v2
Preferred
No
Name
25406-64-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
BDBM50279531
Role
alias
Source
HERB_v2
Preferred
No
Name
BDBM50279531
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:80852
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:80852
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL1209803
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL1209803
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL2136065
Role
alias
Source
TCMBank
Preferred
No
Name
DTXSID60948257
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID60948257
Role
alias
Source
HERB_v2
Preferred
No
Name
HMS2205G07
Role
alias
Source
TCMBank
Preferred
No
Name
HY-N0532
Role
alias
Source
itcmdb_public
Preferred
No
Name
HY-N0532
Role
alias
Source
HERB_v2
Preferred
No
Name
MLS002472991
Role
alias
Source
TCMBank
Preferred
No
Name
Methyl (1S,3R,4aS,8S,8aS)-3-hydroxy-1-methyl-8-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)-4,4a,8,8a-tetrahydro-1H,3H-pyrano[3,4-c]pyran-5-carboxylate
Role
alias
Source
itcmdb_public
Preferred
No
Name
Methyl (1S,3R,4aS,8S,8aS)-3-hydroxy-1-methyl-8-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)-4,4a,8,8a-tetrahydro-1H,3H-pyrano[3,4-c]pyran-5-carboxylate
Role
alias
Source
HERB_v2
Preferred
No
Name
Morroniside
Role
alias
Source
TCMBank
Preferred
No
Name
Morroniside
Role
alias
Source
itcmdb_public
Preferred
No
Name
Morroniside
Role
alias
Source
HERB_v2
Preferred
No
Name
SMR001397097
Role
alias
Source
TCMBank
Preferred
No
Name
methyl (1S,3R,4aS,8S,8aS)-3-hydroxy-1-methyl-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,3,4,4a,8,8a-hexahydropyrano[3,4-c]pyran-5-carboxylate
Role
alias
Source
HERB_v2
Preferred
No
Name
methyl (1S,3R,4aS,8S,8aS)-3-hydroxy-1-methyl-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,3,4,4a,8,8a-hexahydropyrano[3,4-c]pyran-5-carboxylate
Role
alias
Source
itcmdb_public
Preferred
No
Name
methyl (1S,4aS,6R,8S,8aS)-6-hydroxy-8-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6,8,8a-hexahydropyrano[4,3-d]pyran-4-carboxylate
Role
alias
Source
TCMBank
Preferred
No
Name
methyl (1S,4aS,6R,8S,8aS)-6-hydroxy-8-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-1,4a,5,6,8,8a-hexahydropyrano[4,3-d]pyran-4-carboxylate
Role
alias
Source
TCMBank
Preferred
No
Name
14.收涩药(17-17)
Role
level1_name
Source
TCMBank
Preferred
No
Name
astringent medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
3.固精缩尿止带药(6-6)
Role
level2_name
Source
TCMBank
Preferred
No
Name
secure essence, reduce urination and check vaginal discharge
Role
level2_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(1S,4As,6R,8S,8As)-6-Hydroxy-8-Methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-Trihydroxy-6-Methylol-Tetrahydropyran-2-Yl]Oxy-1,4A,5,6,8,8A-Hexahydropyrano[4,3-D]Pyran-4-Carboxylic Acid Methyl EsterMethyl (1S,3R,4As,8S,8As)-3-Hydroxy-1-Methyl-8-[(2S,3R,4S,5S,6R)-3,4,5-Trihydroxy-6-(Hydroxymethyl)Oxan-2-Yl]Oxy-1,3,4,4A,8,8A-Hexahydropyrano[3,4-C]Pyran-5-CarboxylateMorroniside_Qt山茱萸莫罗氏忍冬;五福花;败酱(白花败酱);赞氏龙胆;山茱萸;日本双蝴蝶*MO LUO SHI REN DONG;WU FU HUA;BAI JIANG;ZAN SHI LONG DAN;SHAN ZHU YU;RI BEN SHUANG HU DIECornus officinalisMorrow Honeysuckle;Muskroot;Whiteflower Patrinia;Thunberg Gentian*;Asiatic Cornelian Cherry;Japanese Dualbutterfly*(1S,4aS,6R,8S,8aS)-6-hydroxy-8-methyl-1-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-tetrahydropyranyl]oxy]-1,4a,5,6,8,8a-hexahydropyrano[4,3-d]pyran-4-carboxylic acid methyl ester(7Beta-Hydroxy)-Morroniside25406-64-8BDBM50279531CHEBI:80852CHEMBL1209803CHEMBL2136065DTXSID60948257HMS2205G07HY-N0532MLS002472991Methyl (1S,3R,4aS,8S,8aS)-3-hydroxy-1-methyl-8-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)-4,4a,8,8a-tetrahydro-1H,3H-pyrano[3,4-c]pyran-5-carboxylateSMR001397097methyl (1S,4aS,6R,8S,8aS)-6-hydroxy-8-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6,8,8a-hexahydropyrano[4,3-d]pyran-4-carboxylatemethyl (1S,4aS,6R,8S,8aS)-6-hydroxy-8-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-1,4a,5,6,8,8a-hexahydropyrano[4,3-d]pyran-4-carboxylate14.收涩药(17-17)astringent medicinal3.固精缩尿止带药(6-6)secure essence, reduce urination and check vaginal discharge
Cross References
Trusted external identifiers retained for this final record.
Cas
25406-64-8
Hit
C0817
Herb
HBIN003268HBIN035768HBIN035769
Npass
NPC65665
Tcmid
14974
Tcmsp
MOL001682MOL001683
Sym Map
SMIT04058SMIT04059SMIT16765SMIT25353
Tcm Id
21111248642543
Pub Chem
1020045231122869311304302122173151123129771381077982517802256843478
Tcmbank
TCMBANKIN002927TCMBANKIN017775TCMBANKIN036915TCMBANKIN050923
Etcm Ingredient
(1S,4aS,6R,8S,8aS)-6-hydroxy-8-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-1,4a,5,6,8,8a-hexahydropyrano[4,3-d]pyran-4-carboxylic acid methyl ester
Itcmdb Generated
ITX-INGREDIENT-19B1FEEAD179ITX-INGREDIENT-AF8E5FC3F47DITX-INGREDIENT-C18D81DDDF53
Attributes
Merged source attributes and domain-specific metadata.
Type
Blood ingredientsOther ingredients
Alog P
-2
In Ch I
InChI=1S/C17H26O11/c1-6-11-7(3-10(19)26-6)8(15(23)24-2)5-25-16(11)28-17-14(22)13(21)12(20)9(4-18)27-17/h5-7,9-14,16-22H,3-4H2,1-2H3/t6-,7+,9+,10+,11+,12+,13-,14+,16-,17-/m0/s1
Mol Wt
406.3840000000002
Cas Id
25406-64-8
Smiles
[C@@]1([H])(O[H])C([H])([H])[C@@]([H])(C(C(OC([H])([H])[H])=O)=C([H])O[C@@]2([H])O[C@@]3([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]3([H])O[H])[C@@]2([H])[C@]([H])(C([H])([H])[
H])O1[C@]1([H])(O[H])[C@@]([H])(C([H])([H])O[H])O[C@@]([H])(O[C@@]2([H])OC([H])=C(C(OC([H])([H])[H])=O)[C@]([H])(C([H])([H])[C@]([H])(O[H])O[C@]3([H])C([H])([H])[H])[C@@]23[H])[C@]([H])(O[H])[C@@]1([H])O[H
]
37 Flag
37
C Count
17
Mol Log P
-2.424299999999997
N Count
0
O Count
11
P Count
0
S Count
0
Version
v1,v2v2
In Ch Ikey
YTZSBJLNMIQROD-SFBCHFHNSA-N
Ob Score
1.6771.6772581.67725849413.86372713.8637270713.864
Suppress
0
Tcm Name
山茱萸莫罗氏忍冬;五福花;败酱(白花败酱);赞氏龙胆;山茱萸;日本双蝴蝶*
Tcm Name2
MO LUO SHI REN DONG;WU FU HUA;BAI JIANG;ZAN SHI LONG DAN;SHAN ZHU YU;RI BEN SHUANG HU DIE
Mol2 Path
/TCM_database/14.收涩药(17-17)/3.固精缩尿止带药(6-6)/山茱萸/structure/morroniside.mol2/TCM_database/2003_3d_all/6001.mol2
Reference
2, 658, 3533
Num Hdonors
5
Tcm Name En
Cornus officinalisMorrow Honeysuckle;Muskroot;Whiteflower Patrinia;Thunberg Gentian*;Asiatic Cornelian Cherry;Japanese Dualbutterfly*
Level1 Name
14.收涩药(17-17)
Level2 Name
3.固精缩尿止带药(6-6)
Num H Donors
5
Drug Likeness
0.315
Num Hacceptors
11
Level1 Name En
astringent medicinal
Level2 Name En
secure essence, reduce urination and check vaginal discharge
Isomeric Smiles
C[C@H]1[C@@H]2[C@H](C[C@@H](O1)O)C(=CO[C@H]2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C(=O)OC
Molecule Weight
244.27406.43
Num H Acceptors
11
Canonical Smiles
CC1C2C(CC(O1)O)C(=COC2OC3C(C(C(C(O3)CO)O)O)O)C(=O)OC
Herb Alias Names
Morroniside25406-64-8CHEBI:80852(7Beta-Hydroxy)-Morronisidemethyl (1S,3R,4aS,8S,8aS)-3-hydroxy-1-methyl-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,3,4,4a,8,8a-hexahydropyrano[3,4-c]pyran-5-carboxylateMethyl (1S,3R,4aS,8S,8aS)-3-hydroxy-1-methyl-8-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)-4,4a,8,8a-tetrahydro-1H,3H-pyrano[3,4-c]pyran-5-carboxylateCHEMBL1209803DTXSID60948257HY-N0532BDBM50279531
Molecular Weight
406.150
Molecular Volume
260
Molecular Weight
406406.38
Molecule Formula
C17H26O11
Molecular Formula
C17H26O11
Molecular Formula
C17H26O11
Molecular Formula
C17H26O11
Num Rotatable Bonds
4
Num Rotatable Bonds
5
Molecular Polar Surface Area
164
Fda Maximum Daily Dose (Fdamdd)
0.191
Quantitative Estimate Of Drug Likeness（Qed）
0.315