IngredientID 20810

Guangsangon n

C35H30O10

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Herb: 1Ingredient: 1Links: 1

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 20810
Core Entity Id: 26313
Source Entity Count: 1
Preferred Name: Guangsangon n
Name En
Pubchem Id: 11215632
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=C(C(=C4)C5CC(=O)C6=C(O5)C=C(C=C6)O)O)O
Molecular Formula: C35H30O10
Molecular Weight: 610.6150
Inchikey: MCJGDQGGKNEZHE-VVSMDZRYSA-N
Inchi: InChI=1S/C35H30O10/c1-16-8-24(20-5-2-17(36)10-27(20)39)34(35(44)22-7-4-18(37)11-28(22)40)25(9-16)23-13-26(30(42)14-29(23)41)33-15-31(43)21-6-3-19(38)12-32(21)45-33/h2-7,9-14,24-25,33-34,36-42H,8,15H2,1H3/t24-,25+,33+,34-/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=C(C(=C4)[C@@H]5CC(=O)C6=C(O5)C=C(C=C6)O)O)O
Cas Id
Ob Score
Mol Logp: 6.0488
Num H Donors: 7
Num H Acceptors: 10
Num Rotatable Bonds: 5
Drug Likeness: 0.1040
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name

Guangsangon N

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Guangsangon N

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Guangsangon n

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Guangsangon n

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

奶桑

Role

TCM_name

Source

TCMBank

Preferred

Name

NAI SANG

Role

TCM_name2

Source

TCMBank

Preferred

Name

Long-tail Mulberry*

Role

TCM_name_en

Source

TCMBank

Preferred

Name

(2S)-2-(5-((1R,5S,6R)-6-(2,4-dihydroxybenzoyl)-5-(2,4-dihydroxyphenyl)-3-methylcyclohex-2-en-1-yl)-2,4-dihydroxyphenyl)-7-hydroxy-2,3-dihydro-4H-chromen-4-one

Role

alias

Source

itcmdb_public

Preferred

Name

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

Role

alias

Source

HERB_v2

Preferred

Name

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

Role

alias

Source

itcmdb_public

Preferred

Name

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

Role

alias

Source

HERB_v2

Preferred

Name

832733-43-4

Role

alias

Source

itcmdb_public

Preferred

Name

832733-43-4

Role

alias

Source

HERB_v2

Preferred

Name

CHEBI:65985

Role

alias

Source

itcmdb_public

Preferred

Name

CHEBI:65985

Role

alias

Source

HERB_v2

Preferred

Name

Q27134485

Role

alias

Source

itcmdb_public

Preferred

Name

Q27134485

Role

alias

Source

HERB_v2

Preferred

Name

Guangsangon M

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Guangsangon m

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

guangsangon m

Role

preferred

Source

TCMBank

Preferred

Yes

Name

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

Role

alias

Source

itcmdb_public

Preferred

Name

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

Role

alias

Source

HERB_v2

Preferred

Name

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

Role

alias

Source

HERB_v2

Preferred

Name

832733-42-3

Role

alias

Source

itcmdb_public

Preferred

Name

CHEBI:65984

Role

alias

Source

HERB_v2

Preferred

Name

Q27134484

Role

alias

Source

HERB_v2

Preferred

Aliases

Additional names normalized into the restored final schema.

奶桑NAI SANGLong-tail Mulberry*(2S)-2-(5-((1R,5S,6R)-6-(2,4-dihydroxybenzoyl)-5-(2,4-dihydroxyphenyl)-3-methylcyclohex-2-en-1-yl)-2,4-dihydroxyphenyl)-7-hydroxy-2,3-dihydro-4H-chromen-4-one(2S)-2-[5-[(1R,5S,6R)-6-(2,4-dihydroxybenzoyl)-5-(2,4-dihydroxyphenyl)-3-methylcyclohex-2-en-1-yl]-2,4-dihydroxyphenyl]-7-hydroxy-2,3-dihydrochromen-4-one(2S)-2-{5-[(1R,5S,6R)-6-(2,4-dihydroxybenzoyl)-5-(2,4-dihydroxyphenyl)-3-methylcyclohex-2-en-1-yl]-2,4-dihydroxyphenyl}-7-hydroxy-2,3-dihydro-4H-chromen-4-one832733-43-4CHEBI:65985Q27134485Guangsangon M(2R)-2-(5-((1R,5S,6R)-6-(2,4-dihydroxybenzoyl)-5-(2,4-dihydroxyphenyl)-3-methylcyclohex-2-en-1-yl)-2,4-dihydroxyphenyl)-7-hydroxy-2,3-dihydrochromen-4-one(2R)-2-[5-[(1R,5S,6R)-6-(2,4-dihydroxybenzoyl)-5-(2,4-dihydroxyphenyl)-3-methylcyclohex-2-en-1-yl]-2,4-dihydroxyphenyl]-7-hydroxy-2,3-dihydrochromen-4-one(2R)-2-{5-[(1R,5S,6R)-6-(2,4-dihydroxybenzoyl)-5-(2,4-dihydroxyphenyl)-3-methylcyclohex-2-en-1-yl]-2,4-dihydroxyphenyl}-7-hydroxy-2,3-dihydro-4H-chromen-4-one832733-42-3CHEBI:65984Q27134484

Cross References

Trusted external identifiers retained for this final record.

Herb

HBIN028513HBIN028512

Npass

NPC194382NPC304129

Tcmid

90659064

Pub Chem

1121563211157778

Tcmbank

TCMBANKIN039675TCMBANKIN038343

Etcm Ingredient

Guangsangon NGuangsangon M

Itcmdb Generated

ITX-INGREDIENT-3ED178D1925CITX-INGREDIENT-6B2353C7852F

Attributes

Merged source attributes and domain-specific metadata.

In Ch I

InChI=1S/C35H30O10/c1-16-8-24(20-5-2-17(36)10-27(20)39)34(35(44)22-7-4-18(37)11-28(22)40)25(9-16)23-13-26(30(42)14-29(23)41)33-15-31(43)21-6-3-19(38)12-32(21)45-33/h2-7,9-14,24-25,33-34,36-42H,8,15H2,1H3/t24-,25+,33+,34-/m1/s1

Mol Wt

610.6150000000005

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=C(C(=C4)C5CC(=O)C6=C(O5)C=C(C=C6)O)O)O

Mol Log P

6.04880000000001

In Ch Ikey

MCJGDQGGKNEZHE-VVSMDZRYSA-N

Tcm Name

奶桑

Tcm Name2

NAI SANG

Mol2 Path

/TCM_database/2007_3d_all/09066.mol2

Reference

2570

Num Hdonors

Tcm Name En

Long-tail Mulberry*

Drug Likeness

0.104

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=C(C(=C4)[C@@H]5CC(=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=C(C(=C4)C5CC(=O)C6=C(O5)C=C(C=C6)O)O)O

Herb Alias Names

CHEBI:65985(2S)-2-{5-[(1R,5S,6R)-6-(2,4-dihydroxybenzoyl)-5-(2,4-dihydroxyphenyl)-3-methylcyclohex-2-en-1-yl]-2,4-dihydroxyphenyl}-7-hydroxy-2,3-dihydro-4H-chromen-4-one(2S)-2-[5-[(1R,5S,6R)-6-(2,4-dihydroxybenzoyl)-5-(2,4-dihydroxyphenyl)-3-methylcyclohex-2-en-1-yl]-2,4-dihydroxyphenyl]-7-hydroxy-2,3-dihydrochromen-4-one(2S)-2-(5-((1R,5S,6R)-6-(2,4-dihydroxybenzoyl)-5-(2,4-dihydroxyphenyl)-3-methylcyclohex-2-en-1-yl)-2,4-dihydroxyphenyl)-7-hydroxy-2,3-dihydro-4H-chromen-4-one(2S)-2-(5-((1R,5S,6R)-6-(2,4-dihydroxybenzoyl)-5-(2,4-dihydroxyphenyl)-3-methylcyclohex-2-en-1-yl)-2,4-dihydroxyphenyl)-7-hydroxy-2,3-dihydrochromen-4-oneQ27134485832733-43-4

Molecular Weight

610.180

Molecular Weight

610.6 g/mol

Molecular Formula

C35H30O10

Molecular Formula

C35H30O10

Molecular Formula

C35H30O10

Num Rotatable Bonds

Fda Maximum Daily Dose (Fdamdd)

0.955

Quantitative Estimate Of Drug Likeness（Qed）

0.104