IngredientID 32929

Scutellarein-7-rutinoside

C27H30O15

Relationship Network

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Herb: 4Ingredient: 1Links: 4

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 32929
Core Entity Id: 39795
Source Entity Count: 1
Preferred Name: Scutellarein-7-rutinoside
Name En
Pubchem Id: 44258427
Smiles Canonical: CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=C(C(=C4C(=C3)OC(=CC4=O)C5=CC=C(C=C5)O)O)O)O)O)O)O)O)O
Molecular Formula: C27H30O15
Molecular Weight: 594.5220
Inchikey: CMAUMDKYDZZLTH-LZIXYWLMSA-N
Inchi: InChI=1S/C27H30O15/c1-9-18(30)22(34)24(36)26(39-9)38-8-16-20(32)23(35)25(37)27(42-16)41-15-7-14-17(21(33)19(15)31)12(29)6-13(40-14)10-2-4-11(28)5-3-10/h2-7,9,16,18,20,22-28,30-37H,8H2,1H3/t9?,16?,18-,20+,22-,23-,24?,25?,26+,27+/m0/s1
Isomeric Smiles: CC1[C@@H]([C@@H](C([C@@H](O1)OCC2[C@H]([C@@H](C([C@@H](O2)OC3=C(C(=C4C(=C3)OC(=CC4=O)C5=CC=C(C=C5)O)O)O)O)O)O)O)O)O
Cas Id
Ob Score: 3.8010
Mol Logp: -1.3927
Num H Donors: 9
Num H Acceptors: 15
Num Rotatable Bonds: 6
Drug Likeness: 0.1490
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name

Scutellarein-7-Rutinoside

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Scutellarein-7-rutinoside

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Scutellarein-7-rutinoside

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Scutellarein-7-rutinoside

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Scutellarein-7-rutinoside

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

5,6-dihydroxy-2-(4-hydroxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxymethyl]tetrahydropyran-2-yl]oxy-chromen-4-one

Role

alias

Source

TCMBank

Preferred

Name

5,6-dihydroxy-2-(4-hydroxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxymethyl]tetrahydropyran-2-yl]oxy-chromone

Role

alias

Source

TCMBank

Preferred

Name

5,6-dihydroxy-2-(4-hydroxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one

Role

alias

Source

TCMBank

Preferred

Name

5,6-dihydroxy-2-(4-hydroxyphenyl)-7-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-2-tetrahydropyranyl]oxymethyl]-2-tetrahydropyranyl]oxy]-4-chromenone

Role

alias

Source

TCMBank

Preferred

Name

LMPK12111113

Role

alias

Source

HERB_v2

Preferred

Name

LMPK12111113

Role

alias

Source

itcmdb_public

Preferred

Name

SCHEMBL26679478

Role

alias

Source

HERB_v2

Preferred

Name

SCHEMBL26679478

Role

alias

Source

itcmdb_public

Preferred

Name

Scutellarein 7-rutinoside

Role

alias

Source

itcmdb_public

Preferred

Name

Scutellarein 7-rutinoside

Role

alias

Source

HERB_v2

Preferred

Name

scutellarein-7-rutinoside

Role

alias

Source

TCMBank

Preferred

Aliases

Additional names normalized into the restored final schema.

5,6-dihydroxy-2-(4-hydroxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxymethyl]tetrahydropyran-2-yl]oxy-chromen-4-one5,6-dihydroxy-2-(4-hydroxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxymethyl]tetrahydropyran-2-yl]oxy-chromone5,6-dihydroxy-2-(4-hydroxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one5,6-dihydroxy-2-(4-hydroxyphenyl)-7-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-2-tetrahydropyranyl]oxymethyl]-2-tetrahydropyranyl]oxy]-4-chromenoneLMPK12111113SCHEMBL26679478Scutellarein 7-rutinoside

Cross References

Trusted external identifiers retained for this final record.

Herb

HBIN043531

Tcmid

19570

Tcmsp

MOL013071

Sym Map

SMIT13769

Pub Chem

44258427

Tcmbank

TCMBANKIN006324

Etcm Ingredient

Scutellarein-7-rutinoside

Itcmdb Generated

ITX-INGREDIENT-AC6CAF5AB190

Attributes

Merged source attributes and domain-specific metadata.

Type

Other ingredients

In Ch I

InChI=1S/C27H30O15/c1-9-18(30)22(34)24(36)26(39-9)38-8-16-20(32)23(35)25(37)27(42-16)41-15-7-14-17(21(33)19(15)31)12(29)6-13(40-14)10-2-4-11(28)5-3-10/h2-7,9,16,18,20,22-28,30-37H,8H2,1H3/t9?,16?,18-,20+,22-,23-,24?,25?,26+,27+/m0/s1

Mol Wt

594.5220000000005

Smiles

CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=C(C(=C4C(=C3)OC(=CC4=O)C5=CC=C(C=C5)O)O)O)O)O)O)O)O)O

Mol Log P

-1.392700000000001

Version

v1,v2

In Ch Ikey

CMAUMDKYDZZLTH-LZIXYWLMSA-N

Ob Score

3.8009836373.8009843.801

Suppress

Num Hdonors

Drug Likeness

0.149

Num Hacceptors

Isomeric Smiles

CC1[C@@H]([C@@H](C([C@@H](O1)OCC2[C@H]([C@@H](C([C@@H](O2)OC3=C(C(=C4C(=C3)OC(=CC4=O)C5=CC=C(C=C5)O)O)O)O)O)O)O)O)O

Molecule Weight

594.57

Canonical Smiles

CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=C(C(=C4C(=C3)OC(=CC4=O)C5=CC=C(C=C5)O)O)O)O)O)O)O)O)O

Herb Alias Names

Scutellarein 7-rutinosideSCHEMBL26679478LMPK12111113

Molecular Weight

594.160

Molecular Weight

594.5 g/mol

Molecular Formula

C27H30O15

Molecular Formula

C27H30O15

Molecular Formula

C27H30O15

Num Rotatable Bonds

Fda Maximum Daily Dose (Fdamdd)

0.004

Quantitative Estimate Of Drug Likeness（Qed）

0.149