Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 3Ingredient: 1Target: 1Links: 4
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 26492
- Core Entity Id
- 32635
- Source Entity Count
- 1
- Preferred Name
- Minecoside
- Name En
- Pubchem Id
- 12002015
- Smiles Canonical
- COC1=C(C=C(C=C1)C=CC(=O)OC2C3C=COC(C3C4(C2O4)CO)OC5C(C(C(C(O5)CO)O)O)O)O
- Molecular Formula
- C25H30O13
- Molecular Weight
- 538.5020
- Inchikey
- LRHHPZILMPIMIY-GGKKSNITSA-N
- Inchi
- InChI=1S/C25H30O13/c1-33-14-4-2-11(8-13(14)28)3-5-16(29)36-21-12-6-7-34-23(17(12)25(10-27)22(21)38-25)37-24-20(32)19(31)18(30)15(9-26)35-24/h2-8,12,15,17-24,26-28,30-32H,9-10H2,1H3/b5-3+/t12-,15-,17-,18-,19+,20-,21+,22+,23+,24+,25-/m1/s1
- Isomeric Smiles
- COC1=C(C=C(C=C1)/C=C/C(=O)O[C@H]2[C@@H]3C=CO[C@H]([C@@H]3[C@@]4([C@H]2O4)CO)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- -1.6118
- Num H Donors
- 6
- Num H Acceptors
- 13
- Num Rotatable Bonds
- 8
- Drug Likeness
- 0.1260
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Minecoside
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Minecoside
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Minecoside
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Minecoside
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Minecoside
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
minecoside
Role
preferred
Source
TCMBank
Preferred
Yes
Name
((1aS,1bS,2S,5aR,6S,6aS)-1a-(hydroxymethyl)-2-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy-2,5a,6,6a-tetrahydro-1bH-oxireno(5,6)cyclopenta(1,3-c)pyran-6-yl) (E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1S,2S,4S,5S,6S,10S)-2-(Hydroxymethyl)-10-(((2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy)-3,9-dioxatricyclo(4.4.0.0,)dec-7-en-5-yl (2E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
(1S,2S,4S,5S,6S,10S)-2-(Hydroxymethyl)-10-{[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,9-dioxatricyclo[4.4.0.0,]dec-7-en-5-yl (2E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
51005-44-8
Role
alias
Source
HERB_v2
Preferred
No
Name
51005-44-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:69801
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:69801
Role
alias
Source
HERB_v2
Preferred
No
Name
MEGxp0_001246
Role
alias
Source
itcmdb_public
Preferred
No
Name
MEGxp0_001246
Role
alias
Source
HERB_v2
Preferred
No
Name
[(1S,2S,4S,5S,6R,10S)-2-(hydroxymethyl)-10-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl] (E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoate
Role
alias
Source
HERB_v2
Preferred
No
Name
[(1S,2S,4S,5S,6R,10S)-2-(hydroxymethyl)-10-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl] (E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
[(1aS,1bS,2S,5aR,6S,6aS)-1a-(hydroxymethyl)-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,5a,6,6a-tetrahydro-1bH-oxireno[5,6]cyclopenta[1,3-c]pyran-6-yl] (E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoate
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
((1aS,1bS,2S,5aR,6S,6aS)-1a-(hydroxymethyl)-2-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy-2,5a,6,6a-tetrahydro-1bH-oxireno(5,6)cyclopenta(1,3-c)pyran-6-yl) (E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoate(1S,2S,4S,5S,6S,10S)-2-(Hydroxymethyl)-10-(((2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy)-3,9-dioxatricyclo(4.4.0.0,)dec-7-en-5-yl (2E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoic acid(1S,2S,4S,5S,6S,10S)-2-(Hydroxymethyl)-10-{[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,9-dioxatricyclo[4.4.0.0,]dec-7-en-5-yl (2E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoic acid51005-44-8CHEBI:69801MEGxp0_001246[(1S,2S,4S,5S,6R,10S)-2-(hydroxymethyl)-10-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl] (E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoate[(1aS,1bS,2S,5aR,6S,6aS)-1a-(hydroxymethyl)-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,5a,6,6a-tetrahydro-1bH-oxireno[5,6]cyclopenta[1,3-c]pyran-6-yl] (E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoate
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN035560
Npass
NPC89693
Tcmid
14863
Sym Map
SMIT25457
Pub Chem
12002015
Tcmbank
TCMBANKIN046402
Etcm Ingredient
Minecoside
Itcmdb Generated
ITX-INGREDIENT-B61388E31C5FITX-INGREDIENT-F81610610F92
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C25H30O13/c1-33-14-4-2-11(8-13(14)28)3-5-16(29)36-21-12-6-7-34-23(17(12)25(10-27)22(21)38-25)37-24-20(32)19(31)18(30)15(9-26)35-24/h2-8,12,15,17-24,26-28,30-32H,9-10H2,1H3/b5-3+/t12-,15-,17-,18-,19+,20-,21+,22+,23+,24+,25-/m1/s1
Mol Wt
538.5020000000003
Smiles
COC1=C(C=C(C=C1)C=CC(=O)OC2C3C=COC(C3C4(C2O4)CO)OC5C(C(C(C(O5)CO)O)O)O)O
Mol Log P
-1.611799999999999
Version
v2
In Ch Ikey
LRHHPZILMPIMIY-GGKKSNITSA-N
Suppress
0
Mol2 Path
/TCM_database/2007_3d_all/14871.mol2
Reference
1463, 1464, 1465
Num Hdonors
6
Drug Likeness
0.126
Num Hacceptors
13
Isomeric Smiles
COC1=C(C=C(C=C1)/C=C/C(=O)O[C@H]2[C@@H]3C=CO[C@H]([C@@H]3[C@@]4([C@H]2O4)CO)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O
Canonical Smiles
COC1=C(C=C(C=C1)C=CC(=O)OC2C3C=COC(C3C4(C2O4)CO)OC5C(C(C(C(O5)CO)O)O)O)O
Herb Alias Names
51005-44-8[(1S,2S,4S,5S,6R,10S)-2-(hydroxymethyl)-10-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl] (E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoateCHEBI:69801[(1aS,1bS,2S,5aR,6S,6aS)-1a-(hydroxymethyl)-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,5a,6,6a-tetrahydro-1bH-oxireno[5,6]cyclopenta[1,3-c]pyran-6-yl] (E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoate((1aS,1bS,2S,5aR,6S,6aS)-1a-(hydroxymethyl)-2-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy-2,5a,6,6a-tetrahydro-1bH-oxireno(5,6)cyclopenta(1,3-c)pyran-6-yl) (E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoate((1S,2S,4S,5S,6R,10S)-2-(hydroxymethyl)-10-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy-3,9-dioxatricyclo(4.4.0.02,4)dec-7-en-5-yl) (E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoate(1S,2S,4S,5S,6S,10S)-2-(Hydroxymethyl)-10-(((2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy)-3,9-dioxatricyclo(4.4.0.0,)dec-7-en-5-yl (2E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoic acid(1S,2S,4S,5S,6S,10S)-2-(Hydroxymethyl)-10-{[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,9-dioxatricyclo[4.4.0.0,]dec-7-en-5-yl (2E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoic acidMEGxp0_001246
Molecular Weight
538.170
Molecular Weight
538.5 g/mol
Molecular Formula
C25H30O13
Molecular Formula
C25H30O13
Molecular Formula
C25H30O13
Num Rotatable Bonds
8
Fda Maximum Daily Dose (Fdamdd)
0.008
Quantitative Estimate Of Drug Likeness（Qed）
0.126