IngredientID 5318

[(3s,4r,5r)-5-[[(2r,3s,4s,5r,6s)-6-(2-acetyl-5-methoxyphenoxy)-3,4,5-trihydroxyoxan-2-yl]methoxy]-3,4-dihydroxyoxolan-3-yl]methyl 3,4,5-trihydroxybenzoate

C27H32O16

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Herb: 12Ingredient: 1Links: 12

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 5318
Core Entity Id: 9100
Source Entity Count: 1
Preferred Name: [(3s,4r,5r)-5-[[(2r,3s,4s,5r,6s)-6-(2-acetyl-5-methoxyphenoxy)-3,4,5-trihydroxyoxan-2-yl]methoxy]-3,4-dihydroxyoxolan-3-yl]methyl 3,4,5-trihydroxybenzoate
Name En
Pubchem Id: 9986231
Smiles Canonical: CC(=O)C1=C(C=C(C=C1)OC)OC2C(C(C(C(O2)COC3C(C(CO3)(COC(=O)C4=CC(=C(C(=C4)O)O)O)O)O)O)O)O
Molecular Formula: C27H32O16
Molecular Weight: 612.5370
Inchikey: QNVPMKAFCVXMFH-NDDHQHNUSA-N
Inchi: InChI=1S/C27H32O16/c1-11(28)14-4-3-13(38-2)7-17(14)42-25-22(34)21(33)20(32)18(43-25)8-39-26-23(35)27(37,10-41-26)9-40-24(36)12-5-15(29)19(31)16(30)6-12/h3-7,18,20-23,25-26,29-35,37H,8-10H2,1-2H3/t18-,20-,21+,22-,23+,25-,26-,27-/m1/s1
Isomeric Smiles: CC(=O)C1=C(C=C(C=C1)OC)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO[C@H]3[C@@H]([C@](CO3)(COC(=O)C4=CC(=C(C(=C4)O)O)O)O)O)O)O)O
Cas Id: 145898-94-8
Ob Score: 5.6140
Mol Logp: -1.4771
Num H Donors: 8
Num H Acceptors: 16
Num Rotatable Bonds: 10
Drug Likeness: 0.0870
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name

[(3S,4R,5R)-5-[[(2R,3S,4S,5R,6S)-6-(2-Acetyl-5-Methoxyphenoxy)-3,4,5-Trihydroxyoxan-2-Yl]Methoxy]-3,4-Dihydroxyoxolan-3-Yl]Methyl 3,4,5-Trihydroxybenzoate

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

[(3S,4R,5R)-5-[[(2R,3S,4S,5R,6S)-6-(2-acetyl-5-methoxyphenoxy)-3,4,5-trihydroxyoxan-2-yl]methoxy]-3,4-dihydroxyoxolan-3-yl]methyl 3,4,5-trihydroxybenzoate

Role

preferred

Source

TCMBank

Preferred

Yes

Name

[(3s,4r,5r)-5-[[(2r,3s,4s,5r,6s)-6-(2-acetyl-5-methoxyphenoxy)-3,4,5-trihydroxyoxan-2-yl]methoxy]-3,4-dihydroxyoxolan-3-yl]methyl 3,4,5-trihydroxybenzoate

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

[(3s,4r,5r)-5-[[(2r,3s,4s,5r,6s)-6-(2-acetyl-5-methoxyphenoxy)-3,4,5-trihydroxyoxan-2-yl]methoxy]-3,4-dihydroxyoxolan-3-yl]methyl 3,4,5-trihydroxybenzoate

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

3,4,5-trihydroxybenzoic acid [(3S,4R,5R)-5-[[(2R,3S,4S,5R,6S)-6-(2-acetyl-5-methoxy-phenoxy)-3,4,5-trihydroxy-tetrahydropyran-2-yl]methoxy]-3,4-dihydroxy-tetrahydrofuran-3-yl]methyl ester

Role

alias

Source

TCMBank

Preferred

Name

3,4,5-trihydroxybenzoic acid [(3S,4R,5R)-5-[[(2R,3S,4S,5R,6S)-6-(2-acetyl-5-methoxyphenoxy)-3,4,5-trihydroxy-2-tetrahydropyranyl]methoxy]-3,4-dihydroxy-3-tetrahydrofuranyl]methyl ester

Role

alias

Source

TCMBank

Preferred

Name

Suffruticoside A

Role

alias

Source

itcmdb_public

Preferred

Name

Suffruticoside A

Role

alias

Source

HERB_v2

Preferred

Name

[(3S,4R,5R)-5-[[(2R,3S,4S,5R,6S)-6-(2-acetyl-5-methoxy-phenoxy)-3,4,5-trihydroxy-tetrahydropyran-2-yl]methoxy]-3,4-dihydroxy-tetrahydrofuran-3-yl]methyl 3,4,5-trihydroxybenzoate

Role

alias

Source

TCMBank

Preferred

Name

[(3S,4R,5R)-5-[[(2R,3S,4S,5R,6S)-6-(2-ethanoyl-5-methoxy-phenoxy)-3,4,5-trihydroxy-oxan-2-yl]methoxy]-3,4-dihydroxy-oxolan-3-yl]methyl 3,4,5-trihydroxybenzoate

Role

alias

Source

TCMBank

Preferred

Name

suffruticoside a

Role

preferred

Source

TCMBank

Preferred

Yes

Name

牡丹皮

Role

TCM_name

Source

TCMBank

Preferred

Name

MU DAN PI

Role

TCM_name2

Source

TCMBank

Preferred

Name

Subshrubby Peony Bark

Role

TCM_name_en

Source

TCMBank

Preferred

Aliases

Additional names normalized into the restored final schema.

3,4,5-trihydroxybenzoic acid [(3S,4R,5R)-5-[[(2R,3S,4S,5R,6S)-6-(2-acetyl-5-methoxy-phenoxy)-3,4,5-trihydroxy-tetrahydropyran-2-yl]methoxy]-3,4-dihydroxy-tetrahydrofuran-3-yl]methyl ester3,4,5-trihydroxybenzoic acid [(3S,4R,5R)-5-[[(2R,3S,4S,5R,6S)-6-(2-acetyl-5-methoxyphenoxy)-3,4,5-trihydroxy-2-tetrahydropyranyl]methoxy]-3,4-dihydroxy-3-tetrahydrofuranyl]methyl esterSuffruticoside A[(3S,4R,5R)-5-[[(2R,3S,4S,5R,6S)-6-(2-acetyl-5-methoxy-phenoxy)-3,4,5-trihydroxy-tetrahydropyran-2-yl]methoxy]-3,4-dihydroxy-tetrahydrofuran-3-yl]methyl 3,4,5-trihydroxybenzoate[(3S,4R,5R)-5-[[(2R,3S,4S,5R,6S)-6-(2-ethanoyl-5-methoxy-phenoxy)-3,4,5-trihydroxy-oxan-2-yl]methoxy]-3,4-dihydroxy-oxolan-3-yl]methyl 3,4,5-trihydroxybenzoate牡丹皮MU DAN PISubshrubby Peony Bark

Cross References

Trusted external identifiers retained for this final record.

Cas

145898-94-8

Herb

HBIN009637HBIN045092

Npass

NPC66700

Tcmid

20435

Tcmsp

MOL002312

Sym Map

SMIT04577SMIT17818

Tcm Id

71620716

Pub Chem

9986231

Tcmbank

TCMBANKIN029548TCMBANKIN028660TCMBANKIN053803

Etcm Ingredient

Suffruticoside A

Itcmdb Generated

ITX-INGREDIENT-EA167ED6B40AITX-INGREDIENT-DFF04EEBD833

Attributes

Merged source attributes and domain-specific metadata.

Type

Other ingredients

In Ch I

InChI=1S/C27H32O16/c1-11(28)14-4-3-13(38-2)7-17(14)42-25-22(34)21(33)20(32)18(43-25)8-39-26-23(35)27(37,10-41-26)9-40-24(36)12-5-15(29)19(31)16(30)6-12/h3-7,18,20-23,25-26,29-35,37H,8-10H2,1-2H3/t18-,20-,21+,22-,23+,25-,26-,27-/m1/s1

Mol Wt

612.5370000000007

Cas Id

145898-94-8

Smiles

CC(=O)C1=C(C=C(C=C1)OC)OC2C(C(C(C(O2)COC3C(C(CO3)(COC(=O)C4=CC(=C(C(=C4)O)O)O)O)O)O)O)O

Mol Log P

-1.4771

Version

v1,v2

In Ch Ikey

QNVPMKAFCVXMFH-NDDHQHNUSA-N

Ob Score

5.6145.6141627725.614163

Suppress

Tcm Name

牡丹皮

Tcm Name2

MU DAN PI

Mol2 Path

/TCM_database/2003_3d_all/7966.mol2

Reference

985

Num Hdonors

Tcm Name En

Subshrubby Peony Bark

Drug Likeness

0.087

Num Hacceptors

Isomeric Smiles

CC(=O)C1=C(C=C(C=C1)OC)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO[C@H]3[C@@H]([C@](CO3)(COC(=O)C4=CC(=C(C(=C4)O)O)O)O)O)O)O)O

Molecule Weight

612.59

Canonical Smiles

CC(=O)C1=C(C=C(C=C1)OC)OC2C(C(C(C(O2)COC3C(C(CO3)(COC(=O)C4=CC(=C(C(=C4)O)O)O)O)O)O)O)O

Herb Alias Names

Suffruticoside A

Molecular Weight

612.170

Molecular Weight

612.53

Molecular Formula

C27H32O16

Molecular Formula

C27H32O16

Molecular Formula

C27H32O16

Num Rotatable Bonds

Fda Maximum Daily Dose (Fdamdd)

0.003

Quantitative Estimate Of Drug Likeness（Qed）

0.087