IngredientID 9990

Albafuran c

C34H28O9

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Herb: 1Ingredient: 1Links: 1

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 9990
Core Entity Id: 14270
Source Entity Count: 1
Preferred Name: Albafuran c
Name En
Pubchem Id: 11273224
Smiles Canonical: CC1=CC(C(C(C1)C2=C(C=C(C=C2)O)O)C(=O)C3=C(C=C(C=C3)O)O)C4=C(C=C5C(=C4)C=C(O5)C6=CC(=CC(=C6)O)O)O
Molecular Formula: C34H28O9
Molecular Weight: 580.5890
Inchikey: SEUPIEHHWMMMQG-OEYLZLLESA-N
Inchi: InChI=1S/C34H28O9/c1-16-6-26(23-4-2-19(35)13-28(23)39)33(34(42)24-5-3-20(36)14-29(24)40)27(7-16)25-10-18-11-31(43-32(18)15-30(25)41)17-8-21(37)12-22(38)9-17/h2-5,7-15,26-27,33,35-41H,6H2,1H3/t26-,27+,33-/m1/s1
Isomeric Smiles: CC1=C[C@H]([C@@H]([C@H](C1)C2=C(C=C(C=C2)O)O)C(=O)C3=C(C=C(C=C3)O)O)C4=C(C=C5C(=C4)C=C(O5)C6=CC(=CC(=C6)O)O)O
Cas Id: 84323-16-0
Ob Score
Mol Logp: 6.7555
Num H Donors: 7
Num H Acceptors: 9
Num Rotatable Bonds: 5
Drug Likeness: 0.0880
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name

Albafuran C

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Albafuran c

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Albafuran c

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

albafuran c

Role

preferred

Source

TCMBank

Preferred

Yes

Name

(2,4-dihydroxyphenyl)-[(1R,2R,6S)-6-(2,4-dihydroxyphenyl)-2-[2-(3,5-dihydroxyphenyl)-6-hydroxy-1-benzouran-5-yl]-4-methylcyclohex-3-en-1-yl]methanone

Role

alias

Source

HERB_v2

Preferred

Name

(2,4-dihydroxyphenyl)-[(1R,2R,6S)-6-(2,4-dihydroxyphenyl)-2-[2-(3,5-dihydroxyphenyl)-6-hydroxy-1-benzouran-5-yl]-4-methylcyclohex-3-en-1-yl]methanone

Role

alias

Source

itcmdb_public

Preferred

Name

84323-16-0

Role

alias

Source

HERB_v2

Preferred

Name

84323-16-0

Role

alias

Source

itcmdb_public

Preferred

Name

CHEBI:187600

Role

alias

Source

HERB_v2

Preferred

Name

CHEBI:187600

Role

alias

Source

itcmdb_public

Preferred

Name

DTXSID701100040

Role

alias

Source

itcmdb_public

Preferred

Name

DTXSID701100040

Role

alias

Source

HERB_v2

Preferred

Name

rel-(-)-(2,4-Dihydroxyphenyl)[(1R,2R,6S)-6-(2,4-dihydroxyphenyl)-2-[2-(3,5-dihydroxyphenyl)-6-hydroxy-5-benzofuranyl]-4-methyl-3-cyclohexen-1-yl]methanone

Role

alias

Source

HERB_v2

Preferred

Name

rel-(-)-(2,4-Dihydroxyphenyl)[(1R,2R,6S)-6-(2,4-dihydroxyphenyl)-2-[2-(3,5-dihydroxyphenyl)-6-hydroxy-5-benzofuranyl]-4-methyl-3-cyclohexen-1-yl]methanone

Role

alias

Source

itcmdb_public

Preferred

Aliases

Additional names normalized into the restored final schema.

(2,4-dihydroxyphenyl)-[(1R,2R,6S)-6-(2,4-dihydroxyphenyl)-2-[2-(3,5-dihydroxyphenyl)-6-hydroxy-1-benzouran-5-yl]-4-methylcyclohex-3-en-1-yl]methanone84323-16-0CHEBI:187600DTXSID701100040rel-(-)-(2,4-Dihydroxyphenyl)[(1R,2R,6S)-6-(2,4-dihydroxyphenyl)-2-[2-(3,5-dihydroxyphenyl)-6-hydroxy-5-benzofuranyl]-4-methyl-3-cyclohexen-1-yl]methanone

Cross References

Trusted external identifiers retained for this final record.

Cas

84323-16-0

Herb

HBIN015052

Tcmid

845

Tcm Id

7062

Pub Chem

1127322472549442

Tcmbank

TCMBANKIN040833

Etcm Ingredient

Albafuran C

Itcmdb Generated

ITX-INGREDIENT-8810BF95E37B

Attributes

Merged source attributes and domain-specific metadata.

In Ch I

InChI=1S/C34H28O9/c1-16-6-26(23-4-2-19(35)13-28(23)39)33(34(42)24-5-3-20(36)14-29(24)40)27(7-16)25-10-18-11-31(43-32(18)15-30(25)41)17-8-21(37)12-22(38)9-17/h2-5,7-15,26-27,33,35-41H,6H2,1H3/t26-,27+,33-/m1/s1

Mol Wt

580.5890000000004

Cas Id

84323-16-0

Smiles

CC1=CC(C(C(C1)C2=C(C=C(C=C2)O)O)C(=O)C3=C(C=C(C=C3)O)O)C4=C(C=C5C(=C4)C=C(O5)C6=CC(=CC(=C6)O)O)O

Mol Log P

6.755500000000009

In Ch Ikey

SEUPIEHHWMMMQG-OEYLZLLESA-N

Mol2 Path

/TCM_database/2007_3d_all/00845.mol2

Reference

5013

Num Hdonors

Drug Likeness

0.088

Num Hacceptors

Isomeric Smiles

CC1=C[C@H]([C@@H]([C@H](C1)C2=C(C=C(C=C2)O)O)C(=O)C3=C(C=C(C=C3)O)O)C4=C(C=C5C(=C4)C=C(O5)C6=CC(=CC(=C6)O)O)O

Canonical Smiles

CC1=CC(C(C(C1)C2=C(C=C(C=C2)O)O)C(=O)C3=C(C=C(C=C3)O)O)C4=C(C=C5C(=C4)C=C(O5)C6=CC(=CC(=C6)O)O)O

Herb Alias Names

84323-16-0CHEBI:187600DTXSID701100040(2,4-dihydroxyphenyl)-[(1R,2R,6S)-6-(2,4-dihydroxyphenyl)-2-[2-(3,5-dihydroxyphenyl)-6-hydroxy-1-benzouran-5-yl]-4-methylcyclohex-3-en-1-yl]methanonerel-(-)-(2,4-Dihydroxyphenyl)[(1R,2R,6S)-6-(2,4-dihydroxyphenyl)-2-[2-(3,5-dihydroxyphenyl)-6-hydroxy-5-benzofuranyl]-4-methyl-3-cyclohexen-1-yl]methanone

Molecular Weight

580.170

Molecular Weight

580.58

Molecular Formula

C34H28O9

Molecular Formula

C34H28O9

Molecular Formula

C34H28O9

Num Rotatable Bonds

Fda Maximum Daily Dose (Fdamdd)

0.988

Quantitative Estimate Of Drug Likeness（Qed）

0.088