ITCMDBv1
IngredientID 3271

Kaempferol-3-o-neohesperidoside

C27H30O15

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Relationship Network

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Herb: 8Ingredient: 1Target: 2Links: 10
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
3271
Core Entity Id
6822
Source Entity Count
1
Preferred Name
Kaempferol-3-o-neohesperidoside
Name En
Pubchem Id
12082378
Smiles Canonical
CC1C(C(C(C(O1)OC2C(C(C(OC2OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC=C(C=C5)O)CO)O)O)O)O)O
Molecular Formula
C27H30O15
Molecular Weight
594.5220
Inchikey
OHOBPOYHROOXEI-RDGIFDFRSA-N
Inchi
InChI=1S/C27H30O15/c1-9-17(32)20(35)22(37)26(38-9)42-25-21(36)18(33)15(8-28)40-27(25)41-24-19(34)16-13(31)6-12(30)7-14(16)39-23(24)10-2-4-11(29)5-3-10/h2-7,9,15,17-18,20-22,25-33,35-37H,8H2,1H3/t9-,15+,17+,18-,20+,21-,22+,25+,26-,27-/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]([C@H](O[C@H]2OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC=C(C=C5)O)CO)O)O)O)O)O
Cas Id
32602-81-6
Ob Score
3.0940
Mol Logp
-1.3927
Num H Donors
9
Num H Acceptors
15
Num Rotatable Bonds
6
Drug Likeness
0.1590
Polar Surface Area
245.0000
Molecular Volume
Alogp

Names

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

Name
3,4',5,7-tetrahydroxyflavone; 3-o-[alpha-l-rhamnopyranosyl-(1→2)-beta-d-glucopyranoside]
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
3,4',5,7-tetrahydroxyflavone; 3-o-[alpha-l-rhamnopyranosyl-(1→2)-beta-d-glucopyranoside]
Role
preferred
Source
TCMBank
Preferred
Yes
Name
3,4',5,7-tetrahydroxyflavone; 3-o-[alpha-l-rhamnopyranosyl-(1→2)-beta-d-glucopyranoside]
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Kaempferol-3-O-Neohesperidoside
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Kaempferol-3-O-neohesperidoside
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Kaempferol-3-o-alpha-l-rhamnosyl(1→2)-beta-d-glucoside
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Kaempferol-3-o-alpha-l-rhamnosyl(1→2)-beta-d-glucoside
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Kaempferol-3-o-neohesperidoside
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Kaempferol-3-o-neohesperidoside
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
kaempferol-3-O-neohesperidoside
Role
preferred
Source
TCMBank
Preferred
Yes
Name
3-(((2S,3R,4S,5S,6R)-4,5-Dihydroxy-6-(hydroxymethyl)-3-(((2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyltetrahydro-2H-pyran-2-yl)oxy)tetrahydro-2H-pyran-2-yl)oxy)-5,7-dihydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-(((2S,3R,4S,5S,6R)-4,5-Dihydroxy-6-(hydroxymethyl)-3-(((2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyltetrahydro-2H-pyran-2-yl)oxy)tetrahydro-2H-pyran-2-yl)oxy)-5,7-dihydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
32602-81-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
32602-81-6
Role
alias
Source
HERB_v2
Preferred
No
Name
40437-72-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
40437-72-7
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:185334
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:185334
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL442988
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL442988
Role
alias
Source
itcmdb_public
Preferred
No
Name
Kaempferol-3-O-glucorhamnoside
Role
alias
Source
HERB_v2
Preferred
No
Name
Kaempferol-3-O-glucorhamnoside
Role
alias
Source
itcmdb_public
Preferred
No
Name
kaempferol 3-O-neohesperidoside
Role
alias
Source
HERB_v2
Preferred
No
Name
kaempferol 3-O-neohesperidoside
Role
alias
Source
itcmdb_public
Preferred
No
Name
kaempferol 3-neohesperidoside
Role
alias
Source
HERB_v2
Preferred
No
Name
kaempferol 3-neohesperidoside
Role
alias
Source
itcmdb_public
Preferred
No
Name
kaempferol-3-o-neohesperidoside
Role
alias
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

3,4',5,7-tetrahydroxyflavone; 3-o-[alpha-l-rhamnopyranosyl-(1→2)-beta-d-glucopyranoside]Kaempferol-3-o-alpha-l-rhamnosyl(1→2)-beta-d-glucoside3-(((2S,3R,4S,5S,6R)-4,5-Dihydroxy-6-(hydroxymethyl)-3-(((2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyltetrahydro-2H-pyran-2-yl)oxy)tetrahydro-2H-pyran-2-yl)oxy)-5,7-dihydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-one3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one32602-81-640437-72-7CHEBI:185334CHEMBL442988Kaempferol-3-O-glucorhamnosidekaempferol 3-O-neohesperidosidekaempferol 3-neohesperidoside

Cross References

Trusted external identifiers retained for this final record.

Cas
32602-81-6
Herb
HBIN007275HBIN031855HBIN031918
Npass
NPC272068
Tcmid
1206737958
Tcmsp
MOL005175MOL006114MOL012597
Sym Map
SMIT01027SMIT06972
Tcm Id
202388314
Pub Chem
120823785318761
Tcmbank
TCMBANKIN032198TCMBANKIN036196
Etcm Ingredient
Kaempferol-3-O-neohesperidoside
Itcmdb Generated
ITX-INGREDIENT-6021ED18EAE9

Attributes

Merged source attributes and domain-specific metadata.

Type
Other ingredients
In Ch I
InChI=1S/C27H30O15/c1-9-17(32)20(35)22(37)26(38-9)42-25-21(36)18(33)15(8-28)40-27(25)41-24-19(34)16-13(31)6-12(30)7-14(16)39-23(24)10-2-4-11(29)5-3-10/h2-7,9,15,17-18,20-22,25-33,35-37H,8H2,1H3/t9-,15+,17+,18-,20+,21-,22+,25+,26-,27-/m0/s1InChI=1S/C27H30O15/c1-9-17(32)20(35)22(37)26(38-9)42-25-21(36)18(33)15(8-28)40-27(25)41-24-19(34)16-13(31)6-12(30)7-14(16)39-23(24)10-2-4-11(29)5-3-10/h2-7,9,15,17-18,20-22,25-33,35-37H,8H2,1H3/t9-,15+,17-,18+,20+,21-,22+,25+,26-,27-/m0/s1
Mol Wt
594.5220000000005
Cas Id
32602-81-6
Smiles
CC1C(C(C(C(O1)OC2C(C(C(OC2OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC=C(C=C5)O)CO)O)O)O)O)O
Mol Log P
-1.3927
Version
v1,v2
In Ch Ikey
OHOBPOYHROOXEI-JWMUNMLDSA-NOHOBPOYHROOXEI-RDGIFDFRSA-N
Ob Score
3.0943.0944253.0944252775.777
Suppress
0
Num Hdonors
9
Drug Likeness
0.159
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]([C@H](O[C@H]2OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC=C(C=C5)O)CO)O)O)O)O)OC[C@H]1[C@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H]([C@H](O[C@H]2OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC=C(C=C5)O)CO)O)O)O)O)O
Molecule Weight
594.57
Canonical Smiles
CC1C(C(C(C(O1)OC2C(C(C(OC2OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC=C(C=C5)O)CO)O)O)O)O)O
Molecular Weight
594.160
Molecular Weight
594.52
Molecule Formula
C27H30O15
Molecular Formula
C27H30O15
Molecular Formula
C27H30O15
Molecular Formula
C27H30O15
Num Rotatable Bonds
6
Fda Maximum Daily Dose (Fdamdd)
0.004
Quantitative Estimate Of Drug Likeness（Qed）
0.159