ITCMDBv1
IngredientID 22758

Isomartynoside

C31H40O15

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Relationship Network

Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.

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Herb: 5Ingredient: 1Target: 2Links: 7
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
22758
Core Entity Id
28480
Source Entity Count
1
Preferred Name
Isomartynoside
Name En
Pubchem Id
124222280
Smiles Canonical
CC1C(C(C(C(O1)OC2C(C(OC(C2O)OCCC3=CC(=C(C=C3)OC)O)COC(=O)C=CC4=CC(=C(C=C4)O)OC)O)O)O)O
Molecular Formula
C31H40O15
Molecular Weight
652.6460
Inchikey
NFTBVWKAIZBSRS-UHFFFAOYSA-N
Inchi
InChI=1S/C31H40O15/c1-15-24(35)26(37)27(38)31(44-15)46-29-25(36)22(14-43-23(34)9-6-16-4-7-18(32)21(13-16)41-3)45-30(28(29)39)42-11-10-17-5-8-20(40-2)19(33)12-17/h4-9,12-13,15,22,24-33,35-39H,10-11,14H2,1-3H3/b9-6+/t15-,22+,24-,25+,26+,27+,28+,29-,30+,31-/m0/s1
Isomeric Smiles
C[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]2O)OCCC3=CC(=C(C=C3)OC)O)COC(=O)/C=C/C4=CC(=C(C=C4)O)OC)O)O)O)O
Cas Id
94410-22-7
Ob Score
13.9836
Mol Logp
-0.4099
Num H Donors
7
Num H Acceptors
15
Num Rotatable Bonds
12
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
Isomartynoside
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Isomartynoside_Qt
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Isomartynoside
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Isomartynoside
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Isomartynoside
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Isomartynoside
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Isomartynoside
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Isomartynoside_Qt
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Isomartynoside_qt
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Isomartynoside_qt
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
isomartynoside_qt
Role
preferred
Source
TCMBank
Preferred
Yes
Name
.beta.-D-Glucopyranoside, 2-(4-hydroxy-3-methoxyphenyl)ethyl 3-O-(6-deoxy-.alpha.-L-mannopyranosyl)-6-O-[(2E)-3-(3-hydroxy-4-methoxyphenyl)-1-oxo-2-propenyl]-
Role
alias
Source
TCMBank
Preferred
No
Name
94410-22-7
Role
alias
Source
HERB_v2
Preferred
No
Name
94410-22-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
AIDS112625
Role
alias
Source
TCMBank
Preferred
No
Name
AKOS040762818
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS040762818
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL3359820
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL3359820
Role
alias
Source
HERB_v2
Preferred
No
Name
CS-0024324
Role
alias
Source
HERB_v2
Preferred
No
Name
CS-0024324
Role
alias
Source
itcmdb_public
Preferred
No
Name
DA-64552
Role
alias
Source
HERB_v2
Preferred
No
Name
DA-64552
Role
alias
Source
itcmdb_public
Preferred
No
Name
E88965
Role
alias
Source
HERB_v2
Preferred
No
Name
E88965
Role
alias
Source
itcmdb_public
Preferred
No
Name
FS-9189
Role
alias
Source
HERB_v2
Preferred
No
Name
FS-9189
Role
alias
Source
itcmdb_public
Preferred
No
Name
HY-N3470
Role
alias
Source
HERB_v2
Preferred
No
Name
HY-N3470
Role
alias
Source
itcmdb_public
Preferred
No
Name
[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-[2-(3-hydroxy-4-methoxyphenyl)ethoxy]-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
Role
alias
Source
HERB_v2
Preferred
No
Name
[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-[2-(3-hydroxy-4-methoxyphenyl)ethoxy]-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
isomartynoside
Role
alias
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

Isomartynoside_Qt.beta.-D-Glucopyranoside, 2-(4-hydroxy-3-methoxyphenyl)ethyl 3-O-(6-deoxy-.alpha.-L-mannopyranosyl)-6-O-[(2E)-3-(3-hydroxy-4-methoxyphenyl)-1-oxo-2-propenyl]-94410-22-7AIDS112625AKOS040762818CHEMBL3359820CS-0024324DA-64552E88965FS-9189HY-N3470[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-[2-(3-hydroxy-4-methoxyphenyl)ethoxy]-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

Cross References

Trusted external identifiers retained for this final record.

Cas
94410-22-7
Herb
HBIN030927HBIN030928
Tcmid
11526
Tcmsp
MOL007792MOL007793
Sym Map
SMIT09164SMIT09165
Tcm Id
3395
Pub Chem
12422228091895373
Tcmbank
TCMBANKIN032948TCMBANKIN039940
Etcm Ingredient
Isomartynoside
Itcmdb Generated
ITX-INGREDIENT-307A6630DDB6

Attributes

Merged source attributes and domain-specific metadata.

Type
Other ingredients
Alog P
1
In Ch I
InChI=1S/C31H40O15/c1-15-24(35)26(37)27(38)31(44-15)46-29-25(36)22(14-43-23(34)9-6-16-4-7-18(32)21(13-16)41-3)45-30(28(29)39)42-11-10-17-5-8-20(40-2)19(33)12-17/h4-9,12-13,15,22,24-33,35-39H,10-11,14H2,1-3H3/b9-6+/t15-,22+,24-,25+,26+,27+,28+,29-,30+,31-/m0/s1
Mol Wt
652.6460000000006
Cas Id
94410-22-7
Smiles
CC1C(C(C(C(O1)OC2C(C(OC(C2O)OCCC3=CC(=C(C=C3)OC)O)COC(=O)C=CC4=CC(=C(C=C4)O)OC)O)O)O)O
37 Flag
37
C Count
31
Mol Log P
-0.4098999999999999
N Count
0
O Count
15
P Count
0
S Count
0
Version
v1,v2
In Ch Ikey
NFTBVWKAIZBSRS-ZXLVUZSHSA-N
Ob Score
13.98363213.9836324413.9843.642721763.6427223.643
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/isomartynoside.mol2
Reference
660
Num Hdonors
7
Num H Donors
7
Drug Likeness
0.114
Num Hacceptors
15
Isomeric Smiles
C[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]2O)OCCC3=CC(=C(C=C3)OC)O)COC(=O)/C=C/C4=CC(=C(C=C4)O)OC)O)O)O)O
Molecule Weight
506.55652.71
Num H Acceptors
15
Canonical Smiles
CC1C(C(C(C(O1)OC2C(C(OC(C2O)OCCC3=CC(=C(C=C3)OC)O)COC(=O)C=CC4=CC(=C(C=C4)O)OC)O)O)O)O
Herb Alias Names
94410-22-7[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-[2-(3-hydroxy-4-methoxyphenyl)ethoxy]-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoateCHEMBL3359820HY-N3470AKOS040762818FS-9189DA-64552CS-0024324E88965
Molecular Weight
652.240
Molecular Volume
414
Molecular Weight
652.64
Molecular Formula
C31H40O15
Molecular Formula
C31H40O15
Molecular Formula
C31H40O15
Num Rotatable Bonds
12
Num Rotatable Bonds
13
Molecular Polar Surface Area
223
Fda Maximum Daily Dose (Fdamdd)
0.020
Quantitative Estimate Of Drug Likeness（Qed）
0.114