IngredientID 32820

Scirpusin a

C28H22O7

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Herb: 3Ingredient: 1Links: 3

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 32820
Core Entity Id: 39673
Source Entity Count: 1
Preferred Name: Scirpusin a
Name En
Pubchem Id: 5458896
Smiles Canonical: C1=CC(=CC=C1C=CC2=C3C(C(OC3=CC(=C2)O)C4=CC(=C(C=C4)O)O)C5=CC(=CC(=C5)O)O)O
Molecular Formula: C28H22O7
Molecular Weight: 470.4770
Inchikey: VJVQHVVOEFJLIO-DAFODLJHSA-N
Inchi: InChI=1S/C28H22O7/c29-19-6-2-15(3-7-19)1-4-16-9-22(32)14-25-26(16)27(18-10-20(30)13-21(31)11-18)28(35-25)17-5-8-23(33)24(34)12-17/h1-14,27-34H/b4-1+
Isomeric Smiles: C1=CC(=CC=C1/C=C/C2=C3C(C(OC3=CC(=C2)O)C4=CC(=C(C=C4)O)O)C5=CC(=CC(=C5)O)O)O
Cas Id: 69297-51-4
Ob Score: 2.9380
Mol Logp: 5.3562
Num H Donors: 6
Num H Acceptors: 7
Num Rotatable Bonds: 4
Drug Likeness: 0.1750
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name

Scirpusin A

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Scirpusin A

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Scirpusin a

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Scirpusin a

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

scirpusin A

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

毛刺锦鸡儿

Role

TCM_name

Source

TCMBank

Preferred

Name

MAO CI JIN JI ER

Role

TCM_name2

Source

TCMBank

Preferred

Name

Tibet Peasshrub

Role

TCM_name_en

Source

TCMBank

Preferred

Name

(E)-4-(3-(3,5-dihydroxyphenyl)-6-hydroxy-4-(4-hydroxystyryl)-2,3-dihydrobenzofuran-2-yl)benzene-1,2-diol

Role

alias

Source

HERB_v2

Preferred

Name

(E)-4-(3-(3,5-dihydroxyphenyl)-6-hydroxy-4-(4-hydroxystyryl)-2,3-dihydrobenzofuran-2-yl)benzene-1,2-diol

Role

alias

Source

itcmdb_public

Preferred

Name

1,2-Benzenediol, 4-(3-(3,5-dihydroxyphenyl)-2,3-dihydro-6-hydroxy-4-(2-(4-hydroxyphenyl)ethenyl)-2-benzofuranyl)-

Role

alias

Source

itcmdb_public

Preferred

Name

1,2-Benzenediol, 4-(3-(3,5-dihydroxyphenyl)-2,3-dihydro-6-hydroxy-4-(2-(4-hydroxyphenyl)ethenyl)-2-benzofuranyl)-

Role

alias

Source

HERB_v2

Preferred

Name

4-[3-(3,5-dihydroxyphenyl)-6-hydroxy-4-[(E)-2-(4-hydroxyphenyl)ethenyl]-2,3-dihydro-1-benzofuran-2-yl]benzene-1,2-diol

Role

alias

Source

HERB_v2

Preferred

Name

4-[3-(3,5-dihydroxyphenyl)-6-hydroxy-4-[(E)-2-(4-hydroxyphenyl)ethenyl]-2,3-dihydro-1-benzofuran-2-yl]benzene-1,2-diol

Role

alias

Source

itcmdb_public

Preferred

Name

69297-51-4

Role

alias

Source

HERB_v2

Preferred

Name

69297-51-4

Role

alias

Source

itcmdb_public

Preferred

Name

CHEMBL478595

Role

alias

Source

HERB_v2

Preferred

Name

CHEMBL478595

Role

alias

Source

itcmdb_public

Preferred

Name

NSC-374718

Role

alias

Source

itcmdb_public

Preferred

Name

NSC374718

Role

alias

Source

HERB_v2

Preferred

Name

SCHEMBL15440886

Role

alias

Source

HERB_v2

Preferred

Name

SCHEMBL15440886

Role

alias

Source

itcmdb_public

Preferred

Name

SCIRPUSIN A (12442:66-4B)

Role

alias

Source

itcmdb_public

Preferred

Name

SCIRPUSIN A (12442:66-4B)

Role

alias

Source

HERB_v2

Preferred

Name

scirpusin a

Role

alias

Source

TCMBank

Preferred

Aliases

Additional names normalized into the restored final schema.

毛刺锦鸡儿MAO CI JIN JI ERTibet Peasshrub(E)-4-(3-(3,5-dihydroxyphenyl)-6-hydroxy-4-(4-hydroxystyryl)-2,3-dihydrobenzofuran-2-yl)benzene-1,2-diol1,2-Benzenediol, 4-(3-(3,5-dihydroxyphenyl)-2,3-dihydro-6-hydroxy-4-(2-(4-hydroxyphenyl)ethenyl)-2-benzofuranyl)-4-[3-(3,5-dihydroxyphenyl)-6-hydroxy-4-[(E)-2-(4-hydroxyphenyl)ethenyl]-2,3-dihydro-1-benzofuran-2-yl]benzene-1,2-diol69297-51-4CHEMBL478595NSC-374718NSC374718SCHEMBL15440886SCIRPUSIN A (12442:66-4B)

Cross References

Trusted external identifiers retained for this final record.

Cas

69297-51-4

Herb

HBIN043420

Npass

NPC173203

Tcmid

19516

Tcmsp

MOL004578

Sym Map

SMIT06469SMIT19558

Tcm Id

1165

Pub Chem

5458896

Tcmbank

TCMBANKIN038604

Etcm Ingredient

scirpusin A

Itcmdb Generated

ITX-INGREDIENT-0C4E8423CEAB

Attributes

Merged source attributes and domain-specific metadata.

In Ch I

InChI=1S/C28H22O7/c29-19-6-2-15(3-7-19)1-4-16-9-22(32)14-25-26(16)27(18-10-20(30)13-21(31)11-18)28(35-25)17-5-8-23(33)24(34)12-17/h1-14,27-34H/b4-1+

Mol Wt

470.4770000000001

Cas Id

69297-51-4

Mol Log P

5.356200000000008

Version

v1,v2

In Ch Ikey

VJVQHVVOEFJLIO-DAFODLJHSA-N

Ob Score

2.9382.9384276372.938428

Suppress

Tcm Name

毛刺锦鸡儿

Tcm Name2

MAO CI JIN JI ER

Mol2 Path

/TCM_database/2007_3d_all/19531.mol2

Reference

4514

Num Hdonors

Tcm Name En

Tibet Peasshrub

Drug Likeness

0.175

Num Hacceptors

Isomeric Smiles

C1=CC(=CC=C1/C=C/C2=C3C(C(OC3=CC(=C2)O)C4=CC(=C(C=C4)O)O)C5=CC(=CC(=C5)O)O)O

Molecule Weight

470.5

Canonical Smiles

C1=CC(=CC=C1C=CC2=C3C(C(OC3=CC(=C2)O)C4=CC(=C(C=C4)O)O)C5=CC(=CC(=C5)O)O)O

Herb Alias Names

69297-51-4NSC3747184-[3-(3,5-dihydroxyphenyl)-6-hydroxy-4-[(E)-2-(4-hydroxyphenyl)ethenyl]-2,3-dihydro-1-benzofuran-2-yl]benzene-1,2-diol(E)-4-(3-(3,5-dihydroxyphenyl)-6-hydroxy-4-(4-hydroxystyryl)-2,3-dihydrobenzofuran-2-yl)benzene-1,2-diolCHEMBL478595SCHEMBL15440886NSC-3747181,2-Benzenediol, 4-(3-(3,5-dihydroxyphenyl)-2,3-dihydro-6-hydroxy-4-(2-(4-hydroxyphenyl)ethenyl)-2-benzofuranyl)-SCIRPUSIN A (12442:66-4B)

Molecular Weight

470.140

Molecular Weight

470.47

Molecular Formula

C28H22O7

Molecular Formula

C28H22O7

Num Rotatable Bonds

Link Ingredient Id

6469.0

Fda Maximum Daily Dose (Fdamdd)

0.929

Quantitative Estimate Of Drug Likeness（Qed）

0.175