ITCMDBv1
IngredientID 15036

Colubrin

C48H76O18

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Herb: 2Ingredient: 1Links: 2
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
15036
Core Entity Id
19878
Source Entity Count
1
Preferred Name
Colubrin
Name En
Pubchem Id
441914
Smiles Canonical
CC(=CC1CC(C2C3CCC4C5(CCC(C(C5CCC4(C36CC2(O1)OC6)C)(C)C)OC7C(C(C(CO7)O)OC8C(C(C(C(O8)CO)O)O)OC9C(C(C(CO9)O)O)O)OC(=O)C)C)(C)O)C
Molecular Formula
C48H76O18
Molecular Weight
941.1180
Inchikey
ZIUOAVDHMLNSNY-QGEXMSAISA-N
Inchi
InChI=1S/C48H76O18/c1-22(2)15-24-16-46(8,57)39-25-9-10-30-44(6)13-12-31(43(4,5)29(44)11-14-45(30,7)47(25)20-48(39,66-24)60-21-47)63-41-38(61-23(3)50)36(27(52)19-59-41)64-42-37(34(55)33(54)28(17-49)62-42)65-40-35(56)32(53)26(51)18-58-40/h15,24-42,49,51-57H,9-14,16-21H2,1-8H3/t24-,25+,26+,27-,28+,29-,30+,31-,32-,33+,34-,35+,36-,37+,38+,39-,40-,41-,42-,44-,45+,46-,47-,48-/m0/s1
Isomeric Smiles
CC(=C[C@H]1C[C@]([C@@H]2[C@H]3CC[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@]36C[C@@]2(O1)OC6)C)(C)C)O[C@H]7[C@@H]([C@H]([C@H](CO7)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O[C@H]9[C@@H]([C@H]([C@@H](CO9)O)O)O)OC(=O)C)C)(C)O)C
Cas Id
Ob Score
Mol Logp
1.1766
Num H Donors
8
Num H Acceptors
18
Num Rotatable Bonds
9
Drug Likeness
0.0920
Polar Surface Area
Molecular Volume
Alogp

Names

Preferred names, aliases, and source labels retained in the final schema.

Name
Colubrin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Colubrin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Colubrin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
colubrin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
((2S,3R,4S,5S)-4-((2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-((2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl)oxy-5-hydroxy-2-(((1S,2R,5R,7S,10R,11R,14R,15S,16S,18R,20S)-16-hydroxy-2,6,6,10,16-pentamethyl-18-(2-methylprop-1-enyl)-19,21-dioxahexacyclo(18.2.1.01,14.02,11.05,10.015,20)tricosan-7-yl)oxy)oxan-3-yl) acetate
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2R,3R,4R,5R)-4-(((2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-(((2S,3S,4S,5R)-3,4,5-trihydroxyoxan-2-yl)oxy)oxan-2-yl)oxy)-5-hydroxy-2-(((1S,2R,5R,7S,10R,11R,14R,15S,16S,18R,20S)-16-hydroxy-2,6,6,10,16-pentamethyl-18-(2-methylprop-1-en-1-yl)-19,21-dioxahexacyclo(18.2.1.0,.0,.0,.0,)tricosan-7-yl)oxy)oxan-3-yl acetic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
(2R,3R,4R,5R)-4-{[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3S,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-5-hydroxy-2-{[(1S,2R,5R,7S,10R,11R,14R,15S,16S,18R,20S)-16-hydroxy-2,6,6,10,16-pentamethyl-18-(2-methylprop-1-en-1-yl)-19,21-dioxahexacyclo[18.2.1.0,.0,.0,.0,]tricosan-7-yl]oxy}oxan-3-yl acetic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
87834-09-1
Role
alias
Source
HERB_v2
Preferred
No
Name
87834-09-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
C08936
Role
alias
Source
itcmdb_public
Preferred
No
Name
C08936
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:3825
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:3825
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID101100430
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID101100430
Role
alias
Source
itcmdb_public
Preferred
No
Name
Q27106204
Role
alias
Source
HERB_v2
Preferred
No
Name
Q27106204
Role
alias
Source
itcmdb_public
Preferred
No
Name
[(2S,3R,4S,5S)-4-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-[[(1S,2R,5R,7S,10R,11R,14R,15S,16S,18R,20S)-16-hydroxy-2,6,6,10,16-pentamethyl-18-(2-methylprop-1-enyl)-19,21-dioxahexacyclo[18.2.1.01,14.02,11.05,10.015,20]tricosan-7-yl]oxy]oxan-3-yl] acetate
Role
alias
Source
HERB_v2
Preferred
No

Aliases

Additional names normalized into the restored final schema.

((2S,3R,4S,5S)-4-((2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-((2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl)oxy-5-hydroxy-2-(((1S,2R,5R,7S,10R,11R,14R,15S,16S,18R,20S)-16-hydroxy-2,6,6,10,16-pentamethyl-18-(2-methylprop-1-enyl)-19,21-dioxahexacyclo(18.2.1.01,14.02,11.05,10.015,20)tricosan-7-yl)oxy)oxan-3-yl) acetate(2R,3R,4R,5R)-4-(((2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-(((2S,3S,4S,5R)-3,4,5-trihydroxyoxan-2-yl)oxy)oxan-2-yl)oxy)-5-hydroxy-2-(((1S,2R,5R,7S,10R,11R,14R,15S,16S,18R,20S)-16-hydroxy-2,6,6,10,16-pentamethyl-18-(2-methylprop-1-en-1-yl)-19,21-dioxahexacyclo(18.2.1.0,.0,.0,.0,)tricosan-7-yl)oxy)oxan-3-yl acetic acid(2R,3R,4R,5R)-4-{[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3S,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-5-hydroxy-2-{[(1S,2R,5R,7S,10R,11R,14R,15S,16S,18R,20S)-16-hydroxy-2,6,6,10,16-pentamethyl-18-(2-methylprop-1-en-1-yl)-19,21-dioxahexacyclo[18.2.1.0,.0,.0,.0,]tricosan-7-yl]oxy}oxan-3-yl acetic acid87834-09-1C08936CHEBI:3825DTXSID101100430Q27106204[(2S,3R,4S,5S)-4-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-[[(1S,2R,5R,7S,10R,11R,14R,15S,16S,18R,20S)-16-hydroxy-2,6,6,10,16-pentamethyl-18-(2-methylprop-1-enyl)-19,21-dioxahexacyclo[18.2.1.01,14.02,11.05,10.015,20]tricosan-7-yl]oxy]oxan-3-yl] acetate

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN021286
Tcmid
3929
Pub Chem
441914
Tcmbank
TCMBANKIN027546
Etcm Ingredient
Colubrin
Itcmdb Generated
ITX-INGREDIENT-43162C6FA1E9

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C48H76O18/c1-22(2)15-24-16-46(8,57)39-25-9-10-30-44(6)13-12-31(43(4,5)29(44)11-14-45(30,7)47(25)20-48(39,66-24)60-21-47)63-41-38(61-23(3)50)36(27(52)19-59-41)64-42-37(34(55)33(54)28(17-49)62-42)65-40-35(56)32(53)26(51)18-58-40/h15,24-42,49,51-57H,9-14,16-21H2,1-8H3/t24-,25+,26+,27-,28+,29-,30+,31-,32-,33+,34-,35+,36-,37+,38+,39-,40-,41-,42-,44-,45+,46-,47-,48-/m0/s1
Mol Wt
941.1180000000006
Smiles
CC(=CC1CC(C2C3CCC4C5(CCC(C(C5CCC4(C36CC2(O1)OC6)C)(C)C)OC7C(C(C(CO7)O)OC8C(C(C(C(O8)CO)O)O)OC9C(C(C(CO9)O)O)O)OC(=O)C)C)(C)O)C
Mol Log P
1.176600000000007
In Ch Ikey
ZIUOAVDHMLNSNY-QGEXMSAISA-N
Num Hdonors
8
Drug Likeness
0.092
Num Hacceptors
18
Isomeric Smiles
CC(=C[C@H]1C[C@]([C@@H]2[C@H]3CC[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@]36C[C@@]2(O1)OC6)C)(C)C)O[C@H]7[C@@H]([C@H]([C@H](CO7)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O[C@H]9[C@@H]([C@H]([C@@H](CO9)O)O)O)OC(=O)C)C)(C)O)C
Canonical Smiles
CC(=CC1CC(C2C3CCC4C5(CCC(C(C5CCC4(C36CC2(O1)OC6)C)(C)C)OC7C(C(C(CO7)O)OC8C(C(C(C(O8)CO)O)O)OC9C(C(C(CO9)O)O)O)OC(=O)C)C)(C)O)C
Herb Alias Names
87834-09-1[(2S,3R,4S,5S)-4-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-[[(1S,2R,5R,7S,10R,11R,14R,15S,16S,18R,20S)-16-hydroxy-2,6,6,10,16-pentamethyl-18-(2-methylprop-1-enyl)-19,21-dioxahexacyclo[18.2.1.01,14.02,11.05,10.015,20]tricosan-7-yl]oxy]oxan-3-yl] acetate((2S,3R,4S,5S)-4-((2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-((2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl)oxy-5-hydroxy-2-(((1S,2R,5R,7S,10R,11R,14R,15S,16S,18R,20S)-16-hydroxy-2,6,6,10,16-pentamethyl-18-(2-methylprop-1-enyl)-19,21-dioxahexacyclo(18.2.1.01,14.02,11.05,10.015,20)tricosan-7-yl)oxy)oxan-3-yl) acetate(2R,3R,4R,5R)-4-(((2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-(((2S,3S,4S,5R)-3,4,5-trihydroxyoxan-2-yl)oxy)oxan-2-yl)oxy)-5-hydroxy-2-(((1S,2R,5R,7S,10R,11R,14R,15S,16S,18R,20S)-16-hydroxy-2,6,6,10,16-pentamethyl-18-(2-methylprop-1-en-1-yl)-19,21-dioxahexacyclo(18.2.1.0,.0,.0,.0,)tricosan-7-yl)oxy)oxan-3-yl acetic acid(2R,3R,4R,5R)-4-{[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3S,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-5-hydroxy-2-{[(1S,2R,5R,7S,10R,11R,14R,15S,16S,18R,20S)-16-hydroxy-2,6,6,10,16-pentamethyl-18-(2-methylprop-1-en-1-yl)-19,21-dioxahexacyclo[18.2.1.0,.0,.0,.0,]tricosan-7-yl]oxy}oxan-3-yl acetic acidC08936CHEBI:3825DTXSID101100430Q27106204
Molecular Weight
940.500
Molecular Weight
941.1 g/mol
Molecular Formula
C48H76O18
Molecular Formula
C48H76O18
Molecular Formula
C48H76O18
Num Rotatable Bonds
9
Fda Maximum Daily Dose (Fdamdd)
0.136
Quantitative Estimate Of Drug Likeness（Qed）
0.092