IngredientID 15056

Complanatuside

C28H32O16

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Herb: 6Ingredient: 1Links: 6

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 15056
Core Entity Id: 19900
Source Entity Count: 1
Preferred Name: Complanatuside
Name En
Pubchem Id: 44259548
Smiles Canonical: COC1=CC(=C2C(=C1)OC(=C(C2=O)OC3C(C(C(C(O3)CO)O)O)O)C4=CC=C(C=C4)OC5C(C(C(C(O5)CO)O)O)O)O
Molecular Formula: C28H32O16
Molecular Weight: 624.5480
Inchikey: KKPKUPKKMALLKG-QDYVESOYSA-N
Inchi: InChI=1S/C28H32O16/c1-39-12-6-13(31)17-14(7-12)41-25(26(20(17)34)44-28-24(38)22(36)19(33)16(9-30)43-28)10-2-4-11(5-3-10)40-27-23(37)21(35)18(32)15(8-29)42-27/h2-7,15-16,18-19,21-24,27-33,35-38H,8-9H2,1H3/t15-,16-,18-,19-,21+,22+,23-,24-,27-,28+/m1/s1
Isomeric Smiles: COC1=CC(=C2C(=C1)OC(=C(C2=O)O[C@H]3C(C([C@@H](C(O3)CO)O)O)O)C4=CC=C(C=C4)O[C@H]5C(C([C@@H](C(O5)CO)O)O)O)O
Cas Id: 116183-66-5
Ob Score: 32.5150
Mol Logp: -2.4684
Num H Donors: 9
Num H Acceptors: 16
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

Rhamnocitrin-3,4'-Diglucoside

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

Complanatuside

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Complanatuside

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Complanatuside

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Complanatuside

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Rhamnocitrin-3,4'-Diglucoside

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Rhamnocitrin-3,4'-diglucoside

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Rhamnocitrin-3,4'-diglucoside

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

complanatuside

Role

preferred

Source

TCMBank

Preferred

Yes

Name

rhamnocitrin-3,4'-diglucOside

Role

preferred

Source

TCMBank

Preferred

Yes

Name

116183-66-5

Role

alias

Source

HERB_v2

Preferred

Name

116183-66-5

Role

alias

Source

itcmdb_public

Preferred

Name

4CH-024740

Role

alias

Source

TCMBank

Preferred

Name

4H-1-Benzopyran-4-one, 3-(beta-D-glucopyranosyloxy)-2-[4-(beta-D-glucopyranosyloxy)phenyl]-5-hydroxy-7-methoxy-

Role

alias

Source

HERB_v2

Preferred

Name

4H-1-Benzopyran-4-one, 3-(beta-D-glucopyranosyloxy)-2-[4-(beta-D-glucopyranosyloxy)phenyl]-5-hydroxy-7-methoxy-

Role

alias

Source

itcmdb_public

Preferred

Name

4H-1-Benzopyran-4-one,3-(b-D-glucopyranosyloxy)-2-[4-(b-D-glucopyranosyloxy)phenyl]-5-hydroxy-7-methoxy-

Role

alias

Source

TCMBank

Preferred

Name

5-hydroxy-7-methoxy-3-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)-2-(4-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)phenyl)-4H-chromen-4-one

Role

alias

Source

HERB_v2

Preferred

Name

Role

alias

Source

itcmdb_public

Preferred

Name

5-hydroxy-7-methoxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one

Role

alias

Source

itcmdb_public

Preferred

Name

5-hydroxy-7-methoxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one

Role

alias

Source

HERB_v2

Preferred

Name

Complanatoside

Role

alias

Source

itcmdb_public

Preferred

Name

Complanatoside

Role

alias

Source

HERB_v2

Preferred

Name

Complanatuside A

Role

alias

Source

HERB_v2

Preferred

Name

Complanatuside A

Role

alias

Source

itcmdb_public

Preferred

Name

DTXSID80151307

Role

alias

Source

itcmdb_public

Preferred

Name

DTXSID80151307

Role

alias

Source

HERB_v2

Preferred

Name

LMPK12112566

Role

alias

Source

HERB_v2

Preferred

Name

LMPK12112566

Role

alias

Source

itcmdb_public

Preferred

Name

Rhamnocitrin 3,4'-diglucoside

Role

alias

Source

HERB_v2

Preferred

Name

Rhamnocitrin 3,4'-diglucoside

Role

alias

Source

itcmdb_public

Preferred

Name

Rhamnocitrin-3,4'-O-diglucoside

Role

alias

Source

itcmdb_public

Preferred

Name

Rhamnocitrin-3,4'-O-diglucoside

Role

alias

Source

HERB_v2

Preferred

Aliases

Additional names normalized into the restored final schema.

Rhamnocitrin-3,4'-Diglucoside116183-66-54CH-0247404H-1-Benzopyran-4-one, 3-(beta-D-glucopyranosyloxy)-2-[4-(beta-D-glucopyranosyloxy)phenyl]-5-hydroxy-7-methoxy-4H-1-Benzopyran-4-one,3-(b-D-glucopyranosyloxy)-2-[4-(b-D-glucopyranosyloxy)phenyl]-5-hydroxy-7-methoxy-5-hydroxy-7-methoxy-3-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)-2-(4-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)phenyl)-4H-chromen-4-one5-hydroxy-7-methoxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-oneComplanatosideComplanatuside ADTXSID80151307LMPK12112566Rhamnocitrin 3,4'-diglucosideRhamnocitrin-3,4'-O-diglucoside

Cross References

Trusted external identifiers retained for this final record.

Cas

116183-66-5

Herb

HBIN021315HBIN042163

Npass

NPC15568

Tcmid

3949

Tcmsp

MOL007936MOL009293

Sym Map

SMIT00290SMIT09280

Tcm Id

5524

Pub Chem

442595485492406

Tcmbank

TCMBANKIN018248TCMBANKIN021508

Etcm Ingredient

Complanatuside

Itcmdb Generated

ITX-INGREDIENT-FEA985F55B96

Attributes

Merged source attributes and domain-specific metadata.

Type

Other ingredients

In Ch I

InChI=1S/C28H32O16/c1-39-12-6-13(31)17-14(7-12)41-25(26(20(17)34)44-28-24(38)22(36)19(33)16(9-30)43-28)10-2-4-11(5-3-10)40-27-23(37)21(35)18(32)15(8-29)42-27/h2-7,15-16,18-19,21-24,27-33,35-38H,8-9H2,1H3/t15-,16-,18-,19-,21+,22+,23-,24-,27-,28+/m1/s1InChI=1S/C28H32O16/c1-39-12-6-13(31)17-14(7-12)41-25(26(20(17)34)44-28-24(38)22(36)19(33)16(9-30)43-28)10-2-4-11(5-3-10)40-27-23(37)21(35)18(32)15(8-29)42-27/h2-7,15-16,18-19,21-24,27-33,35-38H,8-9H2,1H3/t15?,16?,18-,19-,21?,22?,23?,24?,27-,28+/m1/s1

Mol Wt

624.5480000000005

Cas Id

116183-66-5

Smiles

COC1=CC(=C2C(=C1)OC(=C(C2=O)OC3C(C(C(C(O3)CO)O)O)O)C4=CC=C(C=C4)OC5C(C(C(C(O5)CO)O)O)O)O

Mol Log P

-2.468399999999999

Version

v1,v2

In Ch Ikey

KKPKUPKKMALLKG-QDYVESOYSA-NKKPKUPKKMALLKG-QIHULCLKSA-N

Ob Score

32.51532.51546732.51546731

Suppress

Num Hdonors

Drug Likeness

0.126

Num Hacceptors

Isomeric Smiles

COC1=CC(=C2C(=C1)OC(=C(C2=O)O[C@H]3C(C([C@@H](C(O3)CO)O)O)O)C4=CC=C(C=C4)O[C@H]5C(C([C@@H](C(O5)CO)O)O)O)OCOC1=CC(=C2C(=C1)OC(=C(C2=O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C4=CC=C(C=C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O

Molecule Weight

624.6

Canonical Smiles

COC1=CC(=C2C(=C1)OC(=C(C2=O)OC3C(C(C(C(O3)CO)O)O)O)C4=CC=C(C=C4)OC5C(C(C(C(O5)CO)O)O)O)O

Herb Alias Names

116183-66-5ComplanatosideRhamnocitrin-3,4'-O-diglucoside4H-1-Benzopyran-4-one, 3-(beta-D-glucopyranosyloxy)-2-[4-(beta-D-glucopyranosyloxy)phenyl]-5-hydroxy-7-methoxy-DTXSID801513075-hydroxy-7-methoxy-3-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)-2-(4-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)phenyl)-4H-chromen-4-one5-hydroxy-7-methoxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-oneComplanatuside A4H-1-Benzopyran-4-one, 3-(beta-D-glucopyranosyloxy)-2-(4-(beta-D-glucopyranosyloxy)phenyl)-5-hydroxy-7-methoxy-

Molecular Weight

624.170

Molecular Weight

624.54

Molecule Formula

C28H32O16

Molecular Formula

C28H32O16

Molecular Formula

C28H32O16

Molecular Formula

C28H32O16

Num Rotatable Bonds

Fda Maximum Daily Dose (Fdamdd)

0.001

Quantitative Estimate Of Drug Likeness（Qed）

0.126