IngredientID 33121

Sequoiaflavone

C31H20O10

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Herb: 1Ingredient: 1Target: 2Links: 3

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 33121
Core Entity Id: 40008
Source Entity Count: 1
Preferred Name: Sequoiaflavone
Name En
Pubchem Id: 5484010
Smiles Canonical: COC1=CC(=C2C(=C1)OC(=CC2=O)C3=CC(=C(C=C3)O)C4=C(C=C(C5=C4OC(=CC5=O)C6=CC=C(C=C6)O)O)O)O
Molecular Formula: C31H20O10
Molecular Weight: 552.4910
Inchikey: TYUMAYSMJLPFAN-UHFFFAOYSA-N
Inchi: InChI=1S/C31H20O10/c1-39-17-9-20(34)29-23(37)12-26(40-27(29)10-17)15-4-7-19(33)18(8-15)28-21(35)11-22(36)30-24(38)13-25(41-31(28)30)14-2-5-16(32)6-3-14/h2-13,32-36H,1H3
Isomeric Smiles: COC1=CC(=C2C(=C1)OC(=CC2=O)C3=CC(=C(C=C3)O)C4=C(C=C(C5=C4OC(=CC5=O)C6=CC=C(C=C6)O)O)O)O
Cas Id
Ob Score
Mol Logp: 5.4370
Num H Donors: 5
Num H Acceptors: 10
Num Rotatable Bonds: 4
Drug Likeness: 0.1900
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name

Sequoiaflavone

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Sequoiaflavone

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Sequoiaflavone

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

云南穗花杉

Role

TCM_name

Source

TCMBank

Preferred

Name

YUN NAN SUI HUA SHAN

Role

TCM_name2

Source

TCMBank

Preferred

Name

Yunnan Amentotaxus

Role

TCM_name_en

Source

TCMBank

Preferred

Name

21763-71-3

Role

alias

Source

HERB_v2

Preferred

Name

21763-71-3

Role

alias

Source

itcmdb_public

Preferred

Name

5,7-DIHYDROXY-8-[2-HYDROXY-5-(5-HYDROXY-7-METHOXY-4-OXO-4H-1-BENZOPYRAN-2-YL)PHENYL]-2-(4-HYDROXYPHENYL)-4-BENZOPYRONE

Role

alias

Source

HERB_v2

Preferred

Name

5,7-Dihydroxy-8-(2-hydroxy-5-(5-hydroxy-7-methoxy-4-oxo-4H-1-benzopyran-2-yl)phenyl)-2-(4-hydroxyphenyl)-4-benzopyrone

Role

alias

Source

itcmdb_public

Preferred

Name

5,7-Dihydroxy-8-(2-hydroxy-5-(5-hydroxy-7-methoxy-4-oxo-4H-chromen-2-yl)phenyl)-2-(4-hydroxyphenyl)-4H-chromen-4-one

Role

alias

Source

itcmdb_public

Preferred

Name

5,7-Dihydroxy-8-(2-hydroxy-5-(5-hydroxy-7-methoxy-4-oxo-4H-chromen-2-yl)phenyl)-2-(4-hydroxyphenyl)-4H-chromen-4-one

Role

alias

Source

HERB_v2

Preferred

Name

5,7-Dihydroxy-8-[2-hydroxy-5-(5-hydroxy-7-methoxy-4-oxochromen-2-yl)phenyl]-2-(4-hydroxyphenyl)chromen-4-one

Role

alias

Source

itcmdb_public

Preferred

Name

5,7-Dihydroxy-8-[2-hydroxy-5-(5-hydroxy-7-methoxy-4-oxochromen-2-yl)phenyl]-2-(4-hydroxyphenyl)chromen-4-one

Role

alias

Source

HERB_v2

Preferred

Name

Brakerin

Role

alias

Source

HERB_v2

Preferred

Name

Brakerin

Role

alias

Source

itcmdb_public

Preferred

Name

IdB-1028

Role

alias

Source

itcmdb_public

Preferred

Name

IdB-1028

Role

alias

Source

HERB_v2

Preferred

Name

LF-2646

Role

alias

Source

HERB_v2

Preferred

Name

LF-2646

Role

alias

Source

itcmdb_public

Preferred

Name

7-O-Methylamentoflavone

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

7-o-methylamentoflavone

Role

preferred

Source

TCMBank

Preferred

Yes

Aliases

Additional names normalized into the restored final schema.

云南穗花杉YUN NAN SUI HUA SHANYunnan Amentotaxus21763-71-35,7-DIHYDROXY-8-[2-HYDROXY-5-(5-HYDROXY-7-METHOXY-4-OXO-4H-1-BENZOPYRAN-2-YL)PHENYL]-2-(4-HYDROXYPHENYL)-4-BENZOPYRONE5,7-Dihydroxy-8-(2-hydroxy-5-(5-hydroxy-7-methoxy-4-oxo-4H-1-benzopyran-2-yl)phenyl)-2-(4-hydroxyphenyl)-4-benzopyrone5,7-Dihydroxy-8-(2-hydroxy-5-(5-hydroxy-7-methoxy-4-oxo-4H-chromen-2-yl)phenyl)-2-(4-hydroxyphenyl)-4H-chromen-4-one5,7-Dihydroxy-8-[2-hydroxy-5-(5-hydroxy-7-methoxy-4-oxochromen-2-yl)phenyl]-2-(4-hydroxyphenyl)chromen-4-oneBrakerinIdB-1028LF-26467-O-Methylamentoflavone

Cross References

Trusted external identifiers retained for this final record.

Herb

HBIN043767HBIN013400

Npass

NPC194593

Tcmid

19741

Tcm Id

1105521436

Pub Chem

5484010

Tcmbank

TCMBANKIN018242TCMBANKIN061726

Etcm Ingredient

7-O-Methylamentoflavone

Itcmdb Generated

ITX-INGREDIENT-99CECC34F255ITX-INGREDIENT-68C1ABDBF4AF

Attributes

Merged source attributes and domain-specific metadata.

In Ch I

InChI=1S/C31H20O10/c1-39-17-9-20(34)29-23(37)12-26(40-27(29)10-17)15-4-7-19(33)18(8-15)28-21(35)11-22(36)30-24(38)13-25(41-31(28)30)14-2-5-16(32)6-3-14/h2-13,32-36H,1H3

Mol Wt

552.4910000000004

Smiles

COC1=CC(=C2C(=C1)OC(=CC2=O)C3=CC(=C(C=C3)O)C4=C(C=C(C5=C4OC(=CC5=O)C6=CC=C(C=C6)O)O)O)O

Mol Log P

5.437000000000006

In Ch Ikey

TYUMAYSMJLPFAN-UHFFFAOYSA-N

Tcm Name

云南穗花杉

Tcm Name2

YUN NAN SUI HUA SHAN

Mol2 Path

/TCM_database/2007_3d_all/19756.mol2

Reference

4707

Num Hdonors

Tcm Name En

Yunnan Amentotaxus

Drug Likeness

0.19

Num Hacceptors

Isomeric Smiles

COC1=CC(=C2C(=C1)OC(=CC2=O)C3=CC(=C(C=C3)O)C4=C(C=C(C5=C4OC(=CC5=O)C6=CC=C(C=C6)O)O)O)O

Canonical Smiles

COC1=CC(=C2C(=C1)OC(=CC2=O)C3=CC(=C(C=C3)O)C4=C(C=C(C5=C4OC(=CC5=O)C6=CC=C(C=C6)O)O)O)O

Herb Alias Names

21763-71-3BrakerinIdB-10285,7-Dihydroxy-8-[2-hydroxy-5-(5-hydroxy-7-methoxy-4-oxochromen-2-yl)phenyl]-2-(4-hydroxyphenyl)chromen-4-oneLF-26465,7-DIHYDROXY-8-[2-HYDROXY-5-(5-HYDROXY-7-METHOXY-4-OXO-4H-1-BENZOPYRAN-2-YL)PHENYL]-2-(4-HYDROXYPHENYL)-4-BENZOPYRONE5,7-Dihydroxy-8-(2-hydroxy-5-(5-hydroxy-7-methoxy-4-oxo-4H-chromen-2-yl)phenyl)-2-(4-hydroxyphenyl)-4H-chromen-4-one5,7-Dihydroxy-8-(2-hydroxy-5-(5-hydroxy-7-methoxy-4-oxo-4H-1-benzopyran-2-yl)phenyl)-2-(4-hydroxyphenyl)-4-benzopyrone5,7-dihydroxy-8-[2-hydroxy-5-(5-hydroxy-7-methoxy-4-oxo-4H-chromen-2-yl)phenyl]-2-(4-hydroxyphenyl)-4H-chromen-4-one

Molecular Weight

552.110

Molecular Weight

552.5 g/mol

Molecular Formula

C31H20O10

Molecular Formula

C31H20O10

Molecular Formula

C31H20O10

Num Rotatable Bonds

Fda Maximum Daily Dose (Fdamdd)

0.873

Quantitative Estimate Of Drug Likeness（Qed）

0.190