IngredientID 34785

Tectoruside

C21H30O13

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Herb: 6Ingredient: 1Links: 6

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 34785
Core Entity Id: 41854
Source Entity Count: 1
Preferred Name: Tectoruside
Name En
Pubchem Id: 5321783
Smiles Canonical: CC(=O)C1=CC(=C(C=C1)OC2C(C(C(C(O2)COC3C(C(C(C(O3)CO)O)O)O)O)O)O)OC
Molecular Formula: C21H30O13
Molecular Weight: 490.4580
Inchikey: QDJKYPXSGCCOCT-LWZURRPWSA-N
Inchi: InChI=1S/C21H30O13/c1-8(23)9-3-4-10(11(5-9)30-2)32-21-19(29)17(27)15(25)13(34-21)7-31-20-18(28)16(26)14(24)12(6-22)33-20/h3-5,12-22,24-29H,6-7H2,1-2H3/t12-,13-,14-,15-,16+,17+,18-,19-,20-,21-/m1/s1
Isomeric Smiles: CC(=O)C1=CC(=C(C=C1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O)O)OC
Cas Id
Ob Score: 18.4812
Mol Logp: -3.0993
Num H Donors: 7
Num H Acceptors: 13
Num Rotatable Bonds: 8
Drug Likeness: 0.1810
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name

Tectoruside

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Tectoruside

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Tectoruside

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

tectoruside

Role

preferred

Source

TCMBank

Preferred

Yes

Name

tectoruside

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

1-[3-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyphenyl]ethanone

Role

alias

Source

HERB_v2

Preferred

Name

1-[3-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyphenyl]ethanone

Role

alias

Source

TCMBank

Preferred

Name

1-[3-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyphenyl]ethanone

Role

alias

Source

itcmdb_public

Preferred

Name

1-[3-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxymethyl]tetrahydropyran-2-yl]oxy-phenyl]ethanone

Role

alias

Source

TCMBank

Preferred

Name

1-[3-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxymethyl]tetrahydropyran-2-yl]oxy-phenyl]ethanone

Role

alias

Source

TCMBank

Preferred

Name

1-[3-methoxy-4-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-tetrahydropyranyl]oxymethyl]-2-tetrahydropyranyl]oxy]phenyl]ethanone

Role

alias

Source

TCMBank

Preferred

Name

38784-73-5

Role

alias

Source

HERB_v2

Preferred

Name

38784-73-5

Role

alias

Source

itcmdb_public

Preferred

Name

AC1NT0U5

Role

alias

Source

TCMBank

Preferred

Name

AKOS040763549

Role

alias

Source

HERB_v2

Preferred

Name

AKOS040763549

Role

alias

Source

itcmdb_public

Preferred

Name

CS-0134727

Role

alias

Source

HERB_v2

Preferred

Name

CS-0134727

Role

alias

Source

itcmdb_public

Preferred

Name

DA-58379

Role

alias

Source

HERB_v2

Preferred

Name

DA-58379

Role

alias

Source

itcmdb_public

Preferred

Name

FS-8180

Role

alias

Source

itcmdb_public

Preferred

Name

FS-8180

Role

alias

Source

HERB_v2

Preferred

Name

HY-N7593

Role

alias

Source

HERB_v2

Preferred

Name

HY-N7593

Role

alias

Source

itcmdb_public

Preferred

Name

MCULE-2072649997

Role

alias

Source

TCMBank

Preferred

Name

NP-006159

Role

alias

Source

TCMBank

Preferred

Name

Tectoruside

Role

alias

Source

TCMBank

Preferred

Name

鸢尾

Role

TCM_name

Source

TCMBank

Preferred

Name

YUAN WEI

Role

TCM_name2

Source

TCMBank

Preferred

Name

Roof Iris

Role

TCM_name_en

Source

TCMBank

Preferred

Aliases

Additional names normalized into the restored final schema.

1-[3-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyphenyl]ethanone1-[3-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxymethyl]tetrahydropyran-2-yl]oxy-phenyl]ethanone1-[3-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxymethyl]tetrahydropyran-2-yl]oxy-phenyl]ethanone1-[3-methoxy-4-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-tetrahydropyranyl]oxymethyl]-2-tetrahydropyranyl]oxy]phenyl]ethanone38784-73-5AC1NT0U5AKOS040763549CS-0134727DA-58379FS-8180HY-N7593MCULE-2072649997NP-006159鸢尾YUAN WEIRoof Iris

Cross References

Trusted external identifiers retained for this final record.

Herb

HBIN045837

Npass

NPC12962

Tcmid

20888

Tcmsp

MOL003739MOL012935

Sym Map

SMIT01639SMIT05767

Tcm Id

604

Pub Chem

5321783

Tcmbank

TCMBANKIN019004TCMBANKIN057353

Etcm Ingredient

tectoruside

Itcmdb Generated

ITX-INGREDIENT-FE86D15DC9C2ITX-INGREDIENT-312B18ED5AF8

Attributes

Merged source attributes and domain-specific metadata.

In Ch I

InChI=1S/C21H30O13/c1-8(23)9-3-4-10(11(5-9)30-2)32-21-19(29)17(27)15(25)13(34-21)7-31-20-18(28)16(26)14(24)12(6-22)33-20/h3-5,12-22,24-29H,6-7H2,1-2H3/t12-,13-,14-,15-,16+,17+,18-,19-,20-,21-/m1/s1

Mol Wt

490.4580000000001

Smiles

CC(=O)C1=CC(=C(C=C1)OC2C(C(C(C(O2)COC3C(C(C(C(O3)CO)O)O)O)O)O)O)OC

Mol Log P

-3.099299999999997

Version

v1,v2

In Ch Ikey

QDJKYPXSGCCOCT-LWZURRPWSA-N

Ob Score

18.4811929

Suppress

Tcm Name

鸢尾

Tcm Name2

YUAN WEI

Mol2 Path

/TCM_database/2003_3d_all/8228.mol2

Reference

6, 660

Num Hdonors

Tcm Name En

Roof Iris

Drug Likeness

0.181

Num Hacceptors

Isomeric Smiles

CC(=O)C1=CC(=C(C=C1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O)O)OC

Molecule Weight

490.51

Canonical Smiles

CC(=O)C1=CC(=C(C=C1)OC2C(C(C(C(O2)COC3C(C(C(C(O3)CO)O)O)O)O)O)O)OC

Herb Alias Names

38784-73-51-[3-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyphenyl]ethanoneHY-N7593AKOS040763549FS-8180DA-58379CS-01347271-(3-methoxy-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}phenyl)ethanone

Molecular Weight

492.180

Molecular Weight

490.5 g/mol

Molecule Formula

C21H30O13

Molecular Formula

C21H32O13

Molecular Formula

C21H30O13

Molecular Formula

C21H30O13

Num Rotatable Bonds

Link Ingredient Id

1639.0

Fda Maximum Daily Dose (Fdamdd)

0.036

Quantitative Estimate Of Drug Likeness（Qed）

0.175