IngredientID 13706

Capilliposide i

C48H56O27

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 13706
Core Entity Id: 18405
Source Entity Count: 1
Preferred Name: Capilliposide i
Name En
Pubchem Id: 44259319
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)O)COC6C(C(C(C(O6)C)OC(=O)C=CC7=CC=C(C=C7)O)OC8C(C(C(C(O8)CO)O)O)O)O)O)O)O)O)O
Molecular Formula: C48H56O27
Molecular Weight: 1064.9490
Inchikey: ZQUFMHSKBPNSKQ-LHMVUXISSA-N
Inchi: InChI=1S/C48H56O27/c1-16-30(56)34(60)37(63)46(67-16)75-44-36(62)32(58)27(71-48(44)74-42-33(59)29-24(54)12-21(51)13-25(29)69-41(42)19-6-9-22(52)23(53)11-19)15-66-45-39(65)43(73-47-38(64)35(61)31(57)26(14-49)70-47)40(17(2)68-45)72-28(55)10-5-18-3-7-20(50)8-4-18/h3-13,16-17,26-27,30-32,34-40,43-54,56-58,60-65H,14-15H2,1-2H3/b10-5+/t16?,17?,26?,27?,30-,31+,32-,34?,35-,36-,37-,38?,39-,40-,43?,44?,45+,46-,47-,48-/m0/s1
Isomeric Smiles: CC1[C@@H](C([C@@H]([C@@H](O1)OC2[C@H]([C@H](C(O[C@H]2OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)O)CO[C@H]6[C@H](C([C@H](C(O6)C)OC(=O)/C=C/C7=CC=C(C=C7)O)O[C@H]8C([C@H]([C@@H](C(O8)CO)O)O)O)O)O)O)O)O)O
Cas Id
Ob Score
Mol Logp: -3.0412
Num H Donors: 15
Num H Acceptors: 27
Num Rotatable Bonds: 14
Drug Likeness: 0.0340
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name

Capilliposide I

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Capilliposide I

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Capilliposide i

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Capilliposide i

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

细梗香草

Role

TCM_name

Source

TCMBank

Preferred

Name

XI GENG XIANG CAO

Role

TCM_name2

Source

TCMBank

Preferred

Name

Hairydtalk Loosestrife

Role

TCM_name_en

Source

TCMBank

Preferred

Name

((3S,5S,6R)-6-(((3R,4S,6S)-6-(2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl)oxy-3,4-dihydroxy-5-((2S,3S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl)methoxy)-5-hydroxy-2-methyl-4-((2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxyoxan-3-yl) (E)-3-(4-hydroxyphenyl)prop-2-enoate

Role

alias

Source

HERB_v2

Preferred

Name

479199-50-3

Role

alias

Source

itcmdb_public

Preferred

Name

479199-50-3

Role

alias

Source

HERB_v2

Preferred

Name

LMPK12112275

Role

alias

Source

HERB_v2

Preferred

Name

LMPK12112275

Role

alias

Source

itcmdb_public

Preferred

Name

Quercetin 3-rhamnosyl-(1->2)-[glucosyl-(1->3)-(4'''-p-coumaroylrhamnosyl)-(1->6)-galactoside]

Role

alias

Source

itcmdb_public

Preferred

Name

Quercetin 3-rhamnosyl-(1->2)-[glucosyl-(1->3)-(4'''-p-coumaroylrhamnosyl)-(1->6)-galactoside]

Role

alias

Source

HERB_v2

Preferred

Name

[(3S,5S,6R)-6-[[(3R,4S,6S)-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-3,4-dihydroxy-5-[(2S,3S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]methoxy]-5-hydroxy-2-methyl-4-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate

Role

alias

Source

itcmdb_public

Preferred

Aliases

Additional names normalized into the restored final schema.

细梗香草XI GENG XIANG CAOHairydtalk Loosestrife((3S,5S,6R)-6-(((3R,4S,6S)-6-(2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl)oxy-3,4-dihydroxy-5-((2S,3S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl)methoxy)-5-hydroxy-2-methyl-4-((2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxyoxan-3-yl) (E)-3-(4-hydroxyphenyl)prop-2-enoate479199-50-3LMPK12112275Quercetin 3-rhamnosyl-(1->2)-[glucosyl-(1->3)-(4'''-p-coumaroylrhamnosyl)-(1->6)-galactoside][(3S,5S,6R)-6-[[(3R,4S,6S)-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-3,4-dihydroxy-5-[(2S,3S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]methoxy]-5-hydroxy-2-methyl-4-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate

Cross References

Trusted external identifiers retained for this final record.

Herb

HBIN019667

Tcmid

3128

Pub Chem

44259319

Tcmbank

TCMBANKIN044547

Etcm Ingredient

Capilliposide I

Itcmdb Generated

ITX-INGREDIENT-13C384EC2C41

Attributes

Merged source attributes and domain-specific metadata.

In Ch I

InChI=1S/C48H56O27/c1-16-30(56)34(60)37(63)46(67-16)75-44-36(62)32(58)27(71-48(44)74-42-33(59)29-24(54)12-21(51)13-25(29)69-41(42)19-6-9-22(52)23(53)11-19)15-66-45-39(65)43(73-47-38(64)35(61)31(57)26(14-49)70-47)40(17(2)68-45)72-28(55)10-5-18-3-7-20(50)8-4-18/h3-13,16-17,26-27,30-32,34-40,43-54,56-58,60-65H,14-15H2,1-2H3/b10-5+/t16?,17?,26?,27?,30-,31+,32-,34?,35-,36-,37-,38?,39-,40-,43?,44?,45+,46-,47-,48-/m0/s1

Mol Wt

1064.949000000001

Mol Log P

-3.041199999999995

In Ch Ikey

ZQUFMHSKBPNSKQ-LHMVUXISSA-N

Tcm Name

细梗香草

Tcm Name2

XI GENG XIANG CAO

Mol2 Path

/TCM_database/2007_3d_all/03128.mol2

Reference

4851

Num Hdonors

Tcm Name En

Hairydtalk Loosestrife

Drug Likeness

0.034

Num Hacceptors

Isomeric Smiles

CC1[C@@H](C([C@@H]([C@@H](O1)OC2[C@H]([C@H](C(O[C@H]2OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)O)CO[C@H]6[C@H](C([C@H](C(O6)C)OC(=O)/C=C/C7=CC=C(C=C7)O)O[C@H]8C([C@H]([C@@H](C(O8)CO)O)O)O)O)O)O)O)O)O

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)O)COC6C(C(C(C(O6)C)OC(=O)C=CC7=CC=C(C=C7)O)OC8C(C(C(C(O8)CO)O)O)O)O)O)O)O)O)O

Herb Alias Names

Quercetin 3-rhamnosyl-(1->2)-[glucosyl-(1->3)-(4'''-p-coumaroylrhamnosyl)-(1->6)-galactoside]((3S,5S,6R)-6-(((3R,4S,6S)-6-(2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl)oxy-3,4-dihydroxy-5-((2S,3S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl)methoxy)-5-hydroxy-2-methyl-4-((2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxyoxan-3-yl) (E)-3-(4-hydroxyphenyl)prop-2-enoate[(3S,5S,6R)-6-[[(3R,4S,6S)-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-3,4-dihydroxy-5-[(2S,3S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]methoxy]-5-hydroxy-2-methyl-4-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoateLMPK12112275479199-50-3

Molecular Weight

1068.550

Molecular Weight

1064.9 g/mol

Molecular Formula

C54H84O21

Molecular Formula

C48H56O27

Num Rotatable Bonds

Fda Maximum Daily Dose (Fdamdd)

0.937

Quantitative Estimate Of Drug Likeness（Qed）

0.060