ITCMDBv1
IngredientID 13747

Carlinoside

C26H28O15

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Herb: 3Ingredient: 1Links: 3
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
13747
Core Entity Id
18450
Source Entity Count
1
Preferred Name
Carlinoside
Name En
Pubchem Id
133562448
Smiles Canonical
C1C(C(C(C(O1)C2=C3C(=C(C(=C2O)C4C(C(C(C(O4)CO)O)O)O)O)C(=O)C=C(O3)C5=CC(=C(C=C5)O)O)O)O)O
Molecular Formula
C26H28O15
Molecular Weight
580.4950
Inchikey
XBGYTZHKGMCEGE-VYUBKLCTSA-N
Inchi
InChI=1S/C26H28O15/c27-5-13-18(33)21(36)23(38)26(41-13)15-19(34)14-10(30)4-12(7-1-2-8(28)9(29)3-7)40-24(14)16(20(15)35)25-22(37)17(32)11(31)6-39-25/h1-4,11,13,17-18,21-23,25-29,31-38H,5-6H2/t11-,13+,17-,18+,21-,22+,23+,25-,26-/m0/s1
Isomeric Smiles
C1[C@@H]([C@@H]([C@H]([C@@H](O1)C2=C3C(=C(C(=C2O)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)C(=O)C=C(O3)C5=CC(=C(C=C5)O)O)O)O)O
Cas Id
Ob Score
Mol Logp
-2.0487
Num H Donors
11
Num H Acceptors
15
Num Rotatable Bonds
4
Drug Likeness
0.1480
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
Carlinoside
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Carlinoside
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Carlinoside
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Carlinoside
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
粳米
Role
TCM_name
Source
TCMBank
Preferred
No
Name
JING MI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Rice
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-8-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]chromen-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-8-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]chromen-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
4H-1-Benzopyran-4-one, 8-alpha-L-arbinopyranosyl-2-(3,4-dihydroxyphenyl)-6-beta-D-gucopyranosyl-5,7-dihydroxy-
Role
alias
Source
HERB_v2
Preferred
No
Name
4H-1-Benzopyran-4-one, 8-alpha-L-arbinopyranosyl-2-(3,4-dihydroxyphenyl)-6-beta-D-gucopyranosyl-5,7-dihydroxy-
Role
alias
Source
itcmdb_public
Preferred
No
Name
59952-97-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
59952-97-5
Role
alias
Source
HERB_v2
Preferred
No
Name
AC1L9D32
Role
alias
Source
itcmdb_public
Preferred
No
Name
AC1L9D32
Role
alias
Source
HERB_v2
Preferred
No
Name
C10026
Role
alias
Source
HERB_v2
Preferred
No
Name
C10026
Role
alias
Source
itcmdb_public
Preferred
No
Name
Luteolin 5
Role
alias
Source
HERB_v2
Preferred
No
Name
Luteolin 5
Role
alias
Source
itcmdb_public
Preferred
No
Name
Luteolin 6-C-beta-D-glucopyranoside-8-C-alpha-L-arabinopyranoside
Role
alias
Source
itcmdb_public
Preferred
No
Name
Luteolin 6-C-beta-D-glucopyranoside-8-C-alpha-L-arabinopyranoside
Role
alias
Source
HERB_v2
Preferred
No
Name
SureCN4742839
Role
alias
Source
HERB_v2
Preferred
No
Name
SureCN4742839
Role
alias
Source
itcmdb_public
Preferred
No
Name
luteolin 6-C-glucoside-8-C-arabinoside
Role
alias
Source
HERB_v2
Preferred
No
Name
luteolin 6-C-glucoside-8-C-arabinoside
Role
alias
Source
itcmdb_public
Preferred
No
Name
Lucenin 3
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
lucenin 3
Role
preferred
Source
TCMBank
Preferred
Yes
Name
12656-83-6
Role
alias
Source
HERB_v2
Preferred
No
Name
2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-8-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]chromen-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
CS-0891240
Role
alias
Source
HERB_v2
Preferred
No
Name
FS-7094
Role
alias
Source
HERB_v2
Preferred
No
Name
HY-N12061
Role
alias
Source
itcmdb_public
Preferred
No
Name
Lucenin-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
Luteolin C-glucoside C-xyloside
Role
alias
Source
HERB_v2
Preferred
No
Name
Neocarlinoside
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
neocarlinoside
Role
preferred
Source
TCMBank
Preferred
Yes
Name
2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-((2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl)-8-((2R,3R,4S,5S)-3,4,5-trihydroxytetrahydropyran-2-yl)chromen-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-8-[(2R,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]chromen-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]-8-[(2R,3R,4S,5S)-3,4,5-trihydroxytetrahydropyran-2-yl]chromen-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
83151-89-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
AC1L9D3K
Role
alias
Source
HERB_v2
Preferred
No
Name
C10109
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:7500
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID20331883
Role
alias
Source
HERB_v2
Preferred
No

Aliases

Additional names normalized into the restored final schema.

粳米JING MIRice2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-8-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]chromen-4-one4H-1-Benzopyran-4-one, 8-alpha-L-arbinopyranosyl-2-(3,4-dihydroxyphenyl)-6-beta-D-gucopyranosyl-5,7-dihydroxy-59952-97-5AC1L9D32C10026Luteolin 5Luteolin 6-C-beta-D-glucopyranoside-8-C-alpha-L-arabinopyranosideSureCN4742839luteolin 6-C-glucoside-8-C-arabinosideLucenin 312656-83-62-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-8-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]chromen-4-oneCS-0891240FS-7094HY-N12061Lucenin-3Luteolin C-glucoside C-xylosideNeocarlinoside2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-((2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl)-8-((2R,3R,4S,5S)-3,4,5-trihydroxytetrahydropyran-2-yl)chromen-4-one2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-8-[(2R,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]chromen-4-one2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]-8-[(2R,3R,4S,5S)-3,4,5-trihydroxytetrahydropyran-2-yl]chromen-4-one83151-89-7AC1L9D3KC10109CHEBI:7500DTXSID20331883

Cross References

Trusted external identifiers retained for this final record.

Cas
12656-83-683151-89-7
Herb
HBIN019745HBIN033627HBIN036575
Npass
NPC302812
Tcmid
319915347
Tcm Id
28832381
Pub Chem
13356244844258410142362644257924442618
Tcmbank
TCMBANKIN029517TCMBANKIN053767TCMBANKIN020976TCMBANKIN011657TCMBANKIN051423
Etcm Ingredient
CarlinosideNeocarlinoside
Itcmdb Generated
ITX-INGREDIENT-4B65AFB30BC1ITX-INGREDIENT-E897D9B26298ITX-INGREDIENT-03982BA05999ITX-INGREDIENT-3F907C67F8EA

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C26H28O15/c27-5-13-18(33)21(36)23(38)26(41-13)15-19(34)14-10(30)4-12(7-1-2-8(28)9(29)3-7)40-24(14)16(20(15)35)25-22(37)17(32)11(31)6-39-25/h1-4,11,13,17-18,21-23,25-29,31-38H,5-6H2/t11-,13+,17-,18+,21-,22+,23+,25-,26-/m0/s1
Mol Wt
580.4950000000006
Smiles
C1C(C(C(C(O1)C2=C3C(=C(C(=C2O)C4C(C(C(C(O4)CO)O)O)O)O)C(=O)C=C(O3)C5=CC(=C(C=C5)O)O)O)O)Oc1(O[H])c([C@]2([H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]([H])(O[H])C([H])([H])O2)c(OC(c3c([H])c([H])c(O[H])c(O[H])c3[H])=C([H])C4=O)c4c(O[H])c1[C@@]5([H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]([H])(O[H]) [C@@]([H])(C([H])([H])O[H])O5
Mol Log P
-2.048700000000001
In Ch Ikey
XBGYTZHKGMCEGE-VYUBKLCTSA-N
Tcm Name
粳米
Tcm Name2
JING MI
Mol2 Path
/TCM_database/2003_3d_all/1196.mol2
Reference
658
Num Hdonors
11
Tcm Name En
Rice
Drug Likeness
0.148
Num Hacceptors
15
Isomeric Smiles
C1[C@@H]([C@@H]([C@H]([C@@H](O1)C2=C3C(=C(C(=C2O)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)C(=O)C=C(O3)C5=CC(=C(C=C5)O)O)O)O)O
Canonical Smiles
C1C(C(C(C(O1)C2=C3C(=C(C(=C2O)C4C(C(C(C(O4)CO)O)O)O)O)C(=O)C=C(O3)C5=CC(=C(C=C5)O)O)O)O)O
Herb Alias Names
59952-97-5Luteolin 52-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-8-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]chromen-4-oneC100264H-1-Benzopyran-4-one, 8-alpha-L-arbinopyranosyl-2-(3,4-dihydroxyphenyl)-6-beta-D-gucopyranosyl-5,7-dihydroxy-Luteolin 6-C-beta-D-glucopyranoside-8-C-alpha-L-arabinopyranosideAC1L9D32luteolin 6-C-glucoside-8-C-arabinosideSureCN4742839
Molecular Weight
580.140
Molecular Weight
580.5 g/mol
Molecular Formula
C26H28O15
Molecular Formula
C26H28O15
Molecular Formula
C26H28O15
Num Rotatable Bonds
4
Fda Maximum Daily Dose (Fdamdd)
0.006
Quantitative Estimate Of Drug Likeness（Qed）
0.148