Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 12Ingredient: 1Target: 4Links: 16
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 25686
- Core Entity Id
- 31745
- Source Entity Count
- 1
- Preferred Name
- Martynoside
- Name En
- Pubchem Id
- 44143714
- Smiles Canonical
- CC1C(C(C(C(O1)OC2C(C(OC(C2OC(=O)C=CC3=CC(=C(C=C3)O)OC)CO)OCCC4=CC(=C(C=C4)OC)O)O)O)O)O
- Molecular Formula
- C25H30O11
- Molecular Weight
- 506.5040
- Inchikey
- WLWAYPFRKDSFCL-CNMJWYMJSA-N
- Inchi
- InChI=1S/C25H30O11/c1-32-18-7-4-15(11-17(18)28)9-10-34-25-23(31)22(30)24(20(13-26)35-25)36-21(29)8-5-14-3-6-16(27)19(12-14)33-2/h3-8,11-12,20,22-28,30-31H,9-10,13H2,1-2H3/b8-5+/t20-,22-,23-,24-,25-/m1/s1
- Isomeric Smiles
- COC1=C(C=C(C=C1)CCO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)OC(=O)/C=C/C3=CC(=C(C=C3)O)OC)O)O)O
- Cas Id
- 67884-12-2
- Ob Score
- 12.9060
- Mol Logp
- -0.4099
- Num H Donors
- 5
- Num H Acceptors
- 11
- Num Rotatable Bonds
- 10
- Drug Likeness
- 0.1140
- Polar Surface Area
- 223.0000
- Molecular Volume
- 414.0000
- Alogp
- 1.0000
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Martynoside_Qt
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Martynoside
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Martynoside
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Martynoside
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Martynoside
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Martynoside_Qt
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Martynoside_qt
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Martynoside_qt
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
martynoside
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
martynoside_qt
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(E)-2-(3-Hydroxy-4-methoxyphenyl)ethyl 4-[3-(4-hydroxy-3-methoxyphenyl)-2-propenoate] beta-D-glucopyranoside
Role
alias
Source
itcmdb_public
Preferred
No
Name
(E)-2-(3-Hydroxy-4-methoxyphenyl)ethyl 4-[3-(4-hydroxy-3-methoxyphenyl)-2-propenoate] beta-D-glucopyranoside
Role
alias
Source
HERB_v2
Preferred
No
Name
(E)-3-(4-hydroxy-3-methoxy-phenyl)acrylic acid [(2R,3R,4R,5R,6R)-5-hydroxy-6-[2-(3-hydroxy-4-methoxy-phenyl)ethoxy]-2-methylol-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-tetrahydropyran-3-yl] ester
Role
alias
Source
TCMBank
Preferred
No
Name
(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid [(2R,3R,4R,5R,6R)-5-hydroxy-6-[2-(3-hydroxy-4-methoxyphenyl)ethoxy]-2-(hydroxymethyl)-4-[[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-2-tetrahydropyranyl]oxy]-3-tetrahydropyranyl] ester
Role
alias
Source
TCMBank
Preferred
No
Name
136055-64-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
136055-64-6
Role
alias
Source
HERB_v2
Preferred
No
Name
2-(3-Hydroxy-4-methoxyphenyl)ethyl 4-O-[(2E)-3-(4-hydroxy-3-metho xyphenyl)-2-propenoyl]-
Role
alias
Source
HERB_v2
Preferred
No
Name
2-(3-Hydroxy-4-methoxyphenyl)ethyl 4-O-[(2E)-3-(4-hydroxy-3-metho xyphenyl)-2-propenoyl]-|A-D-glucopyranoside
Role
alias
Source
itcmdb_public
Preferred
No
Name
67884-12-2
Role
alias
Source
HERB_v2
Preferred
No
Name
67884-12-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
A-D-glucopyranoside
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS022184916
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS022184916
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS032948458
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS032948458
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL503531
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL503531
Role
alias
Source
itcmdb_public
Preferred
No
Name
CS-0148989
Role
alias
Source
HERB_v2
Preferred
No
Name
CS-0148989
Role
alias
Source
itcmdb_public
Preferred
No
Name
DA-48740
Role
alias
Source
HERB_v2
Preferred
No
Name
DA-48740
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID70415748
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID70415748
Role
alias
Source
itcmdb_public
Preferred
No
Name
Desrhamnosylmartynoside
Role
alias
Source
itcmdb_public
Preferred
No
Name
Desrhamnosylmartynoside
Role
alias
Source
HERB_v2
Preferred
No
Name
HY-N3316
Role
alias
Source
itcmdb_public
Preferred
No
Name
HY-N3316
Role
alias
Source
HERB_v2
Preferred
No
Name
HY-N8737
Role
alias
Source
itcmdb_public
Preferred
No
Name
HY-N8737
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC 729643
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC 729643
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL2158040
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL2158040
Role
alias
Source
itcmdb_public
Preferred
No
Name
[(2R,3R,4R,5R,6R)-5-hydroxy-6-[2-(3-hydroxy-4-methoxy-phenyl)ethoxy]-2-(hydroxymethyl)-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-tetrahydropyran-3-yl] (E)-3-(4-hydroxy-3-methoxy-phenyl)prop-2-enoate
Role
alias
Source
TCMBank
Preferred
No
Name
[(2R,3R,4R,5R,6R)-5-hydroxy-6-[2-(3-hydroxy-4-methoxyphenyl)ethoxy]-2-(hydroxymethyl)-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
Role
alias
Source
HERB_v2
Preferred
No
Name
[(2R,3R,4R,5R,6R)-5-hydroxy-6-[2-(3-hydroxy-4-methoxyphenyl)ethoxy]-2-(hydroxymethyl)-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
[(2R,3R,4R,5R,6R)-5-hydroxy-6-[2-(3-hydroxy-4-methoxyphenyl)ethoxy]-2-(hydroxymethyl)-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
Role
alias
Source
TCMBank
Preferred
No
Name
[(2R,3S,4R,5R,6R)-4,5-dihydroxy-6-[2-(3-hydroxy-4-methoxyphenyl)ethoxy]-2-(hydroxymethyl)oxan-3-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
[(2R,3S,4R,5R,6R)-4,5-dihydroxy-6-[2-(3-hydroxy-4-methoxyphenyl)ethoxy]-2-(hydroxymethyl)oxan-3-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
Role
alias
Source
HERB_v2
Preferred
No
Name
martynoside
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
Martynoside_Qt(E)-2-(3-Hydroxy-4-methoxyphenyl)ethyl 4-[3-(4-hydroxy-3-methoxyphenyl)-2-propenoate] beta-D-glucopyranoside(E)-3-(4-hydroxy-3-methoxy-phenyl)acrylic acid [(2R,3R,4R,5R,6R)-5-hydroxy-6-[2-(3-hydroxy-4-methoxy-phenyl)ethoxy]-2-methylol-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-tetrahydropyran-3-yl] ester(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid [(2R,3R,4R,5R,6R)-5-hydroxy-6-[2-(3-hydroxy-4-methoxyphenyl)ethoxy]-2-(hydroxymethyl)-4-[[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-2-tetrahydropyranyl]oxy]-3-tetrahydropyranyl] ester136055-64-62-(3-Hydroxy-4-methoxyphenyl)ethyl 4-O-[(2E)-3-(4-hydroxy-3-metho xyphenyl)-2-propenoyl]-2-(3-Hydroxy-4-methoxyphenyl)ethyl 4-O-[(2E)-3-(4-hydroxy-3-metho xyphenyl)-2-propenoyl]-|A-D-glucopyranoside67884-12-2A-D-glucopyranosideAKOS022184916AKOS032948458CHEMBL503531CS-0148989DA-48740DTXSID70415748DesrhamnosylmartynosideHY-N3316HY-N8737NSC 729643SCHEMBL2158040[(2R,3R,4R,5R,6R)-5-hydroxy-6-[2-(3-hydroxy-4-methoxy-phenyl)ethoxy]-2-(hydroxymethyl)-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-tetrahydropyran-3-yl] (E)-3-(4-hydroxy-3-methoxy-phenyl)prop-2-enoate[(2R,3R,4R,5R,6R)-5-hydroxy-6-[2-(3-hydroxy-4-methoxyphenyl)ethoxy]-2-(hydroxymethyl)-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate[(2R,3S,4R,5R,6R)-4,5-dihydroxy-6-[2-(3-hydroxy-4-methoxyphenyl)ethoxy]-2-(hydroxymethyl)oxan-3-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
Cross References
Trusted external identifiers retained for this final record.
Cas
67884-12-2
Herb
HBIN034521HBIN034522
Npass
NPC34927
Tcmid
13573
Tcmsp
MOL007800MOL007801MOL007826
Sym Map
SMIT09170SMIT09171
Pub Chem
4414371453192927272594073554085
Tcmbank
TCMBANKIN024762TCMBANKIN048374
Etcm Ingredient
martynoside
Itcmdb Generated
ITX-INGREDIENT-7E4B9AB2C6A1
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
Alog P
1
In Ch I
InChI=1S/C25H30O11/c1-32-18-7-4-15(11-17(18)28)9-10-34-25-23(31)22(30)24(20(13-26)35-25)36-21(29)8-5-14-3-6-16(27)19(12-14)33-2/h3-8,11-12,20,22-28,30-31H,9-10,13H2,1-2H3/b8-5+/t20-,22-,23-,24-,25-/m1/s1InChI=1S/C31H40O15/c1-15-24(36)25(37)26(38)31(43-15)46-29-27(39)30(42-11-10-17-5-8-20(40-2)19(34)12-17)44-22(14-32)28(29)45-23(35)9-6-16-4-7-18(33)21(13-16)41-3/h4-9,12-13,15,22,24-34,36-39H,10-11,14H2,1-3H3/b9-6+/t15-,22+,24-,25+,26+,27+,28+,29+,30+,31-/m0/s1
Mol Wt
506.5040000000002652.6460000000008
Cas Id
67884-12-2
Smiles
CC1C(C(C(C(O1)OC2C(C(OC(C2OC(=O)C=CC3=CC(=C(C=C3)O)OC)CO)OCCC4=CC(=C(C=C4)OC)O)O)O)O)O
37 Flag
37
C Count
31
Mol Log P
-0.4098999999999990.7382999999999993
N Count
0
O Count
15
P Count
0
S Count
0
Version
v1,v2
In Ch Ikey
WLWAYPFRKDSFCL-CNMJWYMJSA-NZSTDWUNTJMTTBI-PMTAATDPSA-N
Ob Score
12.9059506512.90595112.9063.5933.5933373.59333742
Suppress
0
Mol2 Path
/TCM_database/15.祛风湿药(23-26)/2.祛风湿清热药(5-8)/臭梧桐/structure/martynoside.mol2
Num Hdonors
57
Num H Donors
7
Drug Likeness
0.1140.228
Num Hacceptors
1115
Isomeric Smiles
COC1=C(C=C(C=C1)CCO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)OC(=O)/C=C/C3=CC(=C(C=C3)O)OC)O)O)OC[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H](O[C@@H]([C@H]2OC(=O)/C=C/C3=CC(=C(C=C3)O)OC)CO)OCCC4=CC(=C(C=C4)OC)O)O)O)O)O
Molecule Weight
506.55652.71
Num H Acceptors
15
Canonical Smiles
CC1C(C(C(C(O1)OC2C(C(OC(C2OC(=O)C=CC3=CC(=C(C=C3)O)OC)CO)OCCC4=CC(=C(C=C4)OC)O)O)O)O)OCOC1=C(C=C(C=C1)CCOC2C(C(C(C(O2)CO)OC(=O)C=CC3=CC(=C(C=C3)O)OC)O)O)O
Herb Alias Names
67884-12-2[(2R,3R,4R,5R,6R)-5-hydroxy-6-[2-(3-hydroxy-4-methoxyphenyl)ethoxy]-2-(hydroxymethyl)-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoateNSC 729643CHEMBL503531SCHEMBL2158040DTXSID70415748HY-N3316NSC729643AKOS032948458
Molecular Weight
652.240
Molecular Volume
414
Molecular Weight
652.64
Molecular Formula
C31H40O15
Molecular Formula
C31H40O15
Molecular Formula
C25H30O11C31H40O15
Num Rotatable Bonds
1012
Num Rotatable Bonds
13
Molecular Polar Surface Area
223
Fda Maximum Daily Dose (Fdamdd)
0.012
Quantitative Estimate Of Drug Likeness（Qed）
0.114