IngredientID 20807

Guangsangon k

C35H30O11

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Herb: 1Ingredient: 1Links: 1

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 20807
Core Entity Id: 26308
Source Entity Count: 1
Preferred Name: Guangsangon k
Name En
Pubchem Id: 11365616
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=CC(=C4O)C5C(C(=O)C6=C(O5)C=C(C=C6)O)O)O
Molecular Formula: C35H30O11
Molecular Weight: 626.6140
Inchikey: XFBBWTUEALDZHM-IZJPYPARSA-N
Inchi: InChI=1S/C35H30O11/c1-15-10-23(19-5-2-16(36)12-26(19)40)29(31(42)20-6-3-17(37)13-27(20)41)24(11-15)30-25(39)9-8-22(32(30)43)35-34(45)33(44)21-7-4-18(38)14-28(21)46-35/h2-9,11-14,23-24,29,34-41,43,45H,10H2,1H3/t23-,24-,29-,34+,35-/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=CC(=C4O)[C@@H]5[C@H](C(=O)C6=C(O5)C=C(C=C6)O)O)O
Cas Id
Ob Score
Mol Logp: 5.0196
Num H Donors: 8
Num H Acceptors: 11
Num Rotatable Bonds: 5
Drug Likeness: 0.1090
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name

Guangsangon K

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Guangsangon k

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Guangsangon k

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

guangsangon k

Role

preferred

Source

TCMBank

Preferred

Yes

Name

(2R,3R)-2-[3-[(1R,5S,6R)-6-(2,4-dihydroxybenzoyl)-5-(2,4-dihydroxyphenyl)-3-methylcyclohex-2-en-1-yl]-2,4-dihydroxyphenyl]-3,7-dihydroxy-2,3-dihydrochromen-4-one

Role

alias

Source

itcmdb_public

Preferred

Name

(2R,3R)-2-[3-[(1R,5S,6R)-6-(2,4-dihydroxybenzoyl)-5-(2,4-dihydroxyphenyl)-3-methylcyclohex-2-en-1-yl]-2,4-dihydroxyphenyl]-3,7-dihydroxy-2,3-dihydrochromen-4-one

Role

alias

Source

HERB_v2

Preferred

Name

(2R,3R)-2-{3-[(1R,5S,6R)-6-(2,4-dihydroxybenzoyl)-5-(2,4-dihydroxyphenyl)-3-methylcyclohex-2-en-1-yl]-2,4-dihydroxyphenyl}-3,7-dihydroxy-2,3-dihydro-4H-chromen-4-one

Role

alias

Source

HERB_v2

Preferred

Name

(2R,3R)-2-{3-[(1R,5S,6R)-6-(2,4-dihydroxybenzoyl)-5-(2,4-dihydroxyphenyl)-3-methylcyclohex-2-en-1-yl]-2,4-dihydroxyphenyl}-3,7-dihydroxy-2,3-dihydro-4H-chromen-4-one

Role

alias

Source

itcmdb_public

Preferred

Name

832733-40-1

Role

alias

Source

itcmdb_public

Preferred

Name

832733-40-1

Role

alias

Source

HERB_v2

Preferred

Name

CHEBI:65982

Role

alias

Source

HERB_v2

Preferred

Name

CHEBI:65982

Role

alias

Source

itcmdb_public

Preferred

Name

Q27134482

Role

alias

Source

HERB_v2

Preferred

Name

Q27134482

Role

alias

Source

itcmdb_public

Preferred

Aliases

Additional names normalized into the restored final schema.

(2R,3R)-2-[3-[(1R,5S,6R)-6-(2,4-dihydroxybenzoyl)-5-(2,4-dihydroxyphenyl)-3-methylcyclohex-2-en-1-yl]-2,4-dihydroxyphenyl]-3,7-dihydroxy-2,3-dihydrochromen-4-one(2R,3R)-2-{3-[(1R,5S,6R)-6-(2,4-dihydroxybenzoyl)-5-(2,4-dihydroxyphenyl)-3-methylcyclohex-2-en-1-yl]-2,4-dihydroxyphenyl}-3,7-dihydroxy-2,3-dihydro-4H-chromen-4-one832733-40-1CHEBI:65982Q27134482

Cross References

Trusted external identifiers retained for this final record.

Herb

HBIN028510

Npass

NPC232586

Tcmid

9062

Pub Chem

11365616

Tcmbank

TCMBANKIN048697

Etcm Ingredient

Guangsangon K

Itcmdb Generated

ITX-INGREDIENT-DBDEBC4B4C41

Attributes

Merged source attributes and domain-specific metadata.

In Ch I

InChI=1S/C35H30O11/c1-15-10-23(19-5-2-16(36)12-26(19)40)29(31(42)20-6-3-17(37)13-27(20)41)24(11-15)30-25(39)9-8-22(32(30)43)35-34(45)33(44)21-7-4-18(38)14-28(21)46-35/h2-9,11-14,23-24,29,34-41,43,45H,10H2,1H3/t23-,24-,29-,34+,35-/m1/s1

Mol Wt

626.6140000000004

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=CC(=C4O)C5C(C(=O)C6=C(O5)C=C(C=C6)O)O)O

Mol Log P

5.01960000000001

In Ch Ikey

XFBBWTUEALDZHM-IZJPYPARSA-N

Mol2 Path

/TCM_database/2007_3d_all/09063.mol2

Reference

2570

Num Hdonors

Drug Likeness

0.109

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=CC(=C4O)[C@@H]5[C@H](C(=O)C6=C(O5)C=C(C=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=CC(=C4O)C5C(C(=O)C6=C(O5)C=C(C=C6)O)O)O

Herb Alias Names

CHEBI:65982(2R,3R)-2-{3-[(1R,5S,6R)-6-(2,4-dihydroxybenzoyl)-5-(2,4-dihydroxyphenyl)-3-methylcyclohex-2-en-1-yl]-2,4-dihydroxyphenyl}-3,7-dihydroxy-2,3-dihydro-4H-chromen-4-one(2R,3R)-2-[3-[(1R,5S,6R)-6-(2,4-dihydroxybenzoyl)-5-(2,4-dihydroxyphenyl)-3-methylcyclohex-2-en-1-yl]-2,4-dihydroxyphenyl]-3,7-dihydroxy-2,3-dihydrochromen-4-one(2R,3R)-2-(3-((1R,5S,6R)-6-(2,4-dihydroxybenzoyl)-5-(2,4-dihydroxyphenyl)-3-methylcyclohex-2-en-1-yl)-2,4-dihydroxyphenyl)-3,7-dihydroxy-2,3-dihydro-4H-chromen-4-one(2R,3R)-2-(3-((1R,5S,6R)-6-(2,4-dihydroxybenzoyl)-5-(2,4-dihydroxyphenyl)-3-methylcyclohex-2-en-1-yl)-2,4-dihydroxyphenyl)-3,7-dihydroxy-2,3-dihydrochromen-4-oneQ27134482832733-40-1

Molecular Weight

626.180

Molecular Weight

626.6 g/mol

Molecular Formula

C35H30O11

Molecular Formula

C35H30O11

Molecular Formula

C35H30O11

Num Rotatable Bonds

Fda Maximum Daily Dose (Fdamdd)

0.774

Quantitative Estimate Of Drug Likeness（Qed）

0.109