Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 6Ingredient: 1Target: 2Links: 8
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 25990
- Core Entity Id
- 32081
- Source Entity Count
- 1
- Preferred Name
- Shanzhiside methyl ester
- Name En
- Pubchem Id
- 122173241
- Smiles Canonical
- CC1(CC(C2C1C(OC=C2C(=O)OC)OC3C(C(C(C(O3)CO)O)O)O)O)O
- Molecular Formula
- C17H26O11
- Molecular Weight
- 406.3840
- Inchikey
- KKSYAZCUYVRKML-IRDZEPHTSA-N
- Inchi
- InChI=1S/C17H26O11/c1-17(24)3-7(19)9-6(14(23)25-2)5-26-15(10(9)17)28-16-13(22)12(21)11(20)8(4-18)27-16/h5,7-13,15-16,18-22,24H,3-4H2,1-2H3/t7-,8-,9+,10-,11-,12+,13-,15+,16+,17+/m1/s1
- Isomeric Smiles
- C[C@@]1(C[C@H]([C@H]2[C@@H]1[C@@H](OC=C2C(=O)OC)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O
- Cas Id
- 64421-28-9
- Ob Score
- 16.9080
- Mol Logp
- -3.0359
- Num H Donors
- 6
- Num H Acceptors
- 11
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.2620
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Methyl (1S,4As,5R,7S,7As)-5,7-Dihydroxy-7-Methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-Trihydroxy-6-(Hydroxymethyl)Oxan-2-Yl]Oxy-4A,5,6,7A-Tetrahydro-1H-Cyclopenta[D]Pyran-4-Carboxylate
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Shanzhiside Methyl Ester
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Methyl (1S,4As,5R,7S,7As)-5,7-Dihydroxy-7-Methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-Trihydroxy-6-(Hydroxymethyl)Oxan-2-Yl]Oxy-4A,5,6,7A-Tetrahydro-1H-Cyclopenta[D]Pyran-4-Carboxylate
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Methyl (1s,4as,5r,7s,7as)-5,7-dihydroxy-7-methyl-1-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1h-cyclopenta[d]pyran-4-carboxylate
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Methyl (1s,4as,5r,7s,7as)-5,7-dihydroxy-7-methyl-1-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1h-cyclopenta[d]pyran-4-carboxylate
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Shanzhiside Methyl Ester
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Shanzhiside methyl ester
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Shanzhiside methyl ester
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Shanzhiside methyl ester
Role
preferred
Source
TCMBank
Preferred
Yes
Name
methyl (1S,4aS,5R,7S,7aS)-5,7-dihydroxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[d]pyran-4-carboxylate
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
methyl (1S,4aS,5R,7S,7aS)-5,7-dihydroxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[d]pyran-4-carboxylate
Role
preferred
Source
TCMBank
Preferred
Yes
Name
shanzhiside methyl ester
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
花叶假杜鹃
Role
TCM_name
Source
TCMBank
Preferred
No
Name
HUA YE JIA DU JUAN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
(1S,4aS,5R,7S,7aS)-5,7-dihydroxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[d]pyran-4-carboxylic acid methyl ester
Role
alias
Source
TCMBank
Preferred
No
Name
(1S,4aS,5R,7S,7aS)-5,7-dihydroxy-7-methyl-1-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-tetrahydropyranyl]oxy]-4a,5,6,7a-tetrahydro-1H-cyclopenta[d]pyran-4-carboxylic acid methyl ester
Role
alias
Source
TCMBank
Preferred
No
Name
64421-28-9
Role
alias
Source
HERB_v2
Preferred
No
Name
64421-28-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
ACon0_000910
Role
alias
Source
TCMBank
Preferred
No
Name
ACon1_000460
Role
alias
Source
TCMBank
Preferred
No
Name
CHEMBL1081414
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL1081414
Role
alias
Source
itcmdb_public
Preferred
No
Name
HANZHISIDE METHYL ESTER
Role
alias
Source
itcmdb_public
Preferred
No
Name
HANZHISIDE METHYL ESTER
Role
alias
Source
HERB_v2
Preferred
No
Name
MEGxp0_000430
Role
alias
Source
itcmdb_public
Preferred
No
Name
MEGxp0_000430
Role
alias
Source
TCMBank
Preferred
No
Name
MEGxp0_000430
Role
alias
Source
HERB_v2
Preferred
No
Name
MFCD00017416
Role
alias
Source
HERB_v2
Preferred
No
Name
MFCD00017416
Role
alias
Source
itcmdb_public
Preferred
No
Name
Methyl (1S,4aS,5R,7S,7aS)-5,7-dihydroxy-7-methyl-1-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate
Role
alias
Source
itcmdb_public
Preferred
No
Name
Methyl (1S,4aS,5R,7S,7aS)-5,7-dihydroxy-7-methyl-1-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate
Role
alias
Source
HERB_v2
Preferred
No
Name
SHANZHISIDE METHYLESTER
Role
alias
Source
HERB_v2
Preferred
No
Name
SHANZHISIDE METHYLESTER
Role
alias
Source
itcmdb_public
Preferred
No
Name
Shanzhisidmethylester
Role
alias
Source
itcmdb_public
Preferred
No
Name
Shanzhisidmethylester
Role
alias
Source
HERB_v2
Preferred
No
Name
methyl (1S,4aS,5R,7S,7aS)-5,7-dihydroxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylate
Role
alias
Source
itcmdb_public
Preferred
No
Name
methyl (1S,4aS,5R,7S,7aS)-5,7-dihydroxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylate
Role
alias
Source
HERB_v2
Preferred
No
Name
methyl (1S,4aS,5R,7S,7aS)-5,7-dihydroxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[d]pyran-4-carboxylate
Role
alias
Source
TCMBank
Preferred
No
Name
shanzhiside methylester
Role
alias
Source
TCMBank
Preferred
No
Name
Methyl 5,7-Dihydroxy-7-Methyl-1-[3,4,5-Trihydroxy-6-(Hydroxymethyl)Oxan-2-Yl]Oxy-4A,5,6,7A-Tetrahydro-1H-Cyclopenta[C]Pyran-4-Carboxylate
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Aliases
Additional names normalized into the restored final schema.
Methyl (1S,4As,5R,7S,7As)-5,7-Dihydroxy-7-Methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-Trihydroxy-6-(Hydroxymethyl)Oxan-2-Yl]Oxy-4A,5,6,7A-Tetrahydro-1H-Cyclopenta[D]Pyran-4-Carboxylate花叶假杜鹃HUA YE JIA DU JUAN(1S,4aS,5R,7S,7aS)-5,7-dihydroxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[d]pyran-4-carboxylic acid methyl ester(1S,4aS,5R,7S,7aS)-5,7-dihydroxy-7-methyl-1-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-tetrahydropyranyl]oxy]-4a,5,6,7a-tetrahydro-1H-cyclopenta[d]pyran-4-carboxylic acid methyl ester64421-28-9ACon0_000910ACon1_000460CHEMBL1081414HANZHISIDE METHYL ESTERMEGxp0_000430MFCD00017416Methyl (1S,4aS,5R,7S,7aS)-5,7-dihydroxy-7-methyl-1-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylateSHANZHISIDE METHYLESTERShanzhisidmethylestermethyl (1S,4aS,5R,7S,7aS)-5,7-dihydroxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylatemethyl (1S,4aS,5R,7S,7aS)-5,7-dihydroxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[d]pyran-4-carboxylateMethyl 5,7-Dihydroxy-7-Methyl-1-[3,4,5-Trihydroxy-6-(Hydroxymethyl)Oxan-2-Yl]Oxy-4A,5,6,7A-Tetrahydro-1H-Cyclopenta[C]Pyran-4-Carboxylate
Cross References
Trusted external identifiers retained for this final record.
Cas
64421-28-9
Herb
HBIN034902HBIN043867
Npass
NPC148270
Tcmid
1978124529
Tcmsp
MOL007147MOL010471
Sym Map
SMIT08634SMIT11520SMIT25362
Tcm Id
997
Pub Chem
1221732411389272213892721
Tcmbank
TCMBANKIN020556TCMBANKIN049581
Etcm Ingredient
methyl (1S,4aS,5R,7S,7aS)-5,7-dihydroxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[d]pyran-4-carboxylateshanzhiside methyl ester
Itcmdb Generated
ITX-INGREDIENT-812347427118ITX-INGREDIENT-987E18000D60ITX-INGREDIENT-CB0F2955CCD2
Attributes
Merged source attributes and domain-specific metadata.
Type
Blood ingredients,Other ingredientsOther ingredients
In Ch I
InChI=1S/C17H26O11/c1-17(24)3-7(19)9-6(14(23)25-2)5-26-15(10(9)17)28-16-13(22)12(21)11(20)8(4-18)27-16/h5,7-13,15-16,18-22,24H,3-4H2,1-2H3/t7-,8-,9+,10-,11-,12+,13-,15+,16+,17+/m1/s1
Mol Wt
406.3840000000001
Cas Id
64421-28-9
Smiles
CC1(CC(C2C1C(OC=C2C(=O)OC)OC3C(C(C(C(O3)CO)O)O)O)O)O
Mol Log P
-3.035899999999996
Version
v1,v2
In Ch Ikey
KKSYAZCUYVRKML-IRDZEPHTSA-N
Ob Score
16.90816.90830216.908302156.466.4603046716.460305
Suppress
0
Tcm Name
花叶假杜鹃
Tcm Name2
HUA YE JIA DU JUAN
Mol2 Path
/TCM_database/2007_3d_all/19796.mol2
Reference
5456
Num Hdonors
6
Drug Likeness
0.262
Num Hacceptors
11
Isomeric Smiles
C[C@@]1(C[C@H]([C@H]2[C@@H]1[C@@H](OC=C2C(=O)OC)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O
Molecule Weight
406.43
Canonical Smiles
CC1(CC(C2C1C(OC=C2C(=O)OC)OC3C(C(C(C(O3)CO)O)O)O)O)O
Herb Alias Names
Shanzhiside methyl ester64421-28-9SHANZHISIDE METHYLESTERHANZHISIDE METHYL ESTERmethyl (1S,4aS,5R,7S,7aS)-5,7-dihydroxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylateMethyl (1S,4aS,5R,7S,7aS)-5,7-dihydroxy-7-methyl-1-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylateShanzhisidmethylesterMFCD00017416MEGxp0_000430CHEMBL1081414
Molecular Weight
406.150
Molecular Weight
406.38
Molecule Formula
C17H26O11
Molecular Formula
C17H26O11
Molecular Formula
C17H26O11
Molecular Formula
C17H26O11
Num Rotatable Bonds
4
Fda Maximum Daily Dose (Fdamdd)
0.0430.080
Quantitative Estimate Of Drug Likeness（Qed）
0.262