IngredientID 32486

Sanggenone o

C40H36O12

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Herb: 4Ingredient: 1Target: 2Links: 6

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 32486
Core Entity Id: 39302
Source Entity Count: 1
Preferred Name: Sanggenone o
Name En
Pubchem Id: 15479637
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(C5=C(C=C4O)OC6(C7=C(C=C(C=C7)O)OC6(C5=O)O)CC=C(C)C)O
Molecular Formula: C40H36O12
Molecular Weight: 708.7160
Inchikey: XETHJOZXBVWLLM-HCAFVXMDSA-N
Inchi: InChI=1S/C40H36O12/c1-18(2)10-11-39-27-9-6-22(43)16-31(27)52-40(39,50)38(49)35-32(51-39)17-30(46)34(37(35)48)26-13-19(3)12-25(23-7-4-20(41)14-28(23)44)33(26)36(47)24-8-5-21(42)15-29(24)45/h4-10,13-17,25-26,33,41-46,48,50H,11-12H2,1-3H3/t25-,26+,33-,39+,40+/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(C5=C(C=C4O)O[C@]6(C7=C(C=C(C=C7)O)O[C@]6(C5=O)O)CC=C(C)C)O
Cas Id: 101664-32-8
Ob Score: 3.0120
Mol Logp: 6.2502
Num H Donors: 8
Num H Acceptors: 12
Num Rotatable Bonds: 6
Drug Likeness: 0.0820
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name

Sanggenone O

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Sanggenone o

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Sanggenone o

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

sanggenone O

Role

preferred

Source

TCMBank

Preferred

Yes

Name

(5aS,10aR)-2-[(1S,5S,6R)-6-(2,4-dihydroxybenzoyl)-5-(2,4-dihydroxyphenyl)-3-methylcyclohex-2-en-1-yl]-1,3,8,10a-tetrahydroxy-5a-(3-methylbut-2-enyl)-[1]benzofuro[3,2-b]chromen-11-one

Role

alias

Source

itcmdb_public

Preferred

Name

(5aS,10aR)-2-[(1S,5S,6R)-6-(2,4-dihydroxybenzoyl)-5-(2,4-dihydroxyphenyl)-3-methylcyclohex-2-en-1-yl]-1,3,8,10a-tetrahydroxy-5a-(3-methylbut-2-enyl)-[1]benzofuro[3,2-b]chromen-11-one

Role

alias

Source

HERB_v2

Preferred

Name

101664-32-8

Role

alias

Source

itcmdb_public

Preferred

Name

101664-32-8

Role

alias

Source

HERB_v2

Preferred

Name

BDBM50480480

Role

alias

Source

HERB_v2

Preferred

Name

BDBM50480480

Role

alias

Source

itcmdb_public

Preferred

Name

CHEMBL525084

Role

alias

Source

HERB_v2

Preferred

Name

CHEMBL525084

Role

alias

Source

itcmdb_public

Preferred

Name

G89244

Role

alias

Source

itcmdb_public

Preferred

Name

G89244

Role

alias

Source

HERB_v2

Preferred

Name

sanggenon O

Role

alias

Source

itcmdb_public

Preferred

Name

sanggenon O

Role

alias

Source

HERB_v2

Preferred

Name

Sanggenon O

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

sanggenon o

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Sanggenon C1

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Sanggenon c1

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

华桑

Role

TCM_name

Source

TCMBank

Preferred

Name

HUA SANG

Role

TCM_name2

Source

TCMBank

Preferred

Name

Chinese Mulberry

Role

TCM_name_en

Source

TCMBank

Preferred

Aliases

Additional names normalized into the restored final schema.

(5aS,10aR)-2-[(1S,5S,6R)-6-(2,4-dihydroxybenzoyl)-5-(2,4-dihydroxyphenyl)-3-methylcyclohex-2-en-1-yl]-1,3,8,10a-tetrahydroxy-5a-(3-methylbut-2-enyl)-[1]benzofuro[3,2-b]chromen-11-one101664-32-8BDBM50480480CHEMBL525084G89244sanggenon OSanggenon C1华桑HUA SANGChinese Mulberry

Cross References

Trusted external identifiers retained for this final record.

Cas

101664-32-8

Herb

HBIN042998HBIN043008HBIN042981

Npass

NPC147363

Tcmid

1925519243

Tcmsp

MOL012762

Sym Map

SMIT13493SMIT26647

Pub Chem

1547963715479639

Tcmbank

TCMBANKIN006371TCMBANKIN046286TCMBANKIN041720

Etcm Ingredient

Sanggenon OSanggenon C1

Itcmdb Generated

ITX-INGREDIENT-488DF46723F0ITX-INGREDIENT-7BDF1B7FC959ITX-INGREDIENT-F6AC634623B4

Attributes

Merged source attributes and domain-specific metadata.

Type

Other ingredients

In Ch I

InChI=1S/C40H36O12/c1-18(2)10-11-39-27-9-6-22(43)16-31(27)52-40(39,50)38(49)35-32(51-39)17-30(46)34(37(35)48)26-13-19(3)12-25(23-7-4-20(41)14-28(23)44)33(26)36(47)24-8-5-21(42)15-29(24)45/h4-10,13-17,25-26,33,41-46,48,50H,11-12H2,1-3H3/t25-,26+,33-,39+,40+/m1/s1

Mol Wt

708.7160000000003

Cas Id

101664-32-8

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(C5=C(C=C4O)OC6(C7=C(C=C(C=C7)O)OC6(C5=O)O)CC=C(C)C)O

Mol Log P

6.250200000000011

Version

v1,v2

In Ch Ikey

XETHJOZXBVWLLM-HCAFVXMDSA-N

Ob Score

3.0123.0120279673.012028

Suppress

Tcm Name

华桑

Tcm Name2

HUA SANG

Mol2 Path

/TCM_database/2007_3d_all/19270.mol2

Reference

660, 5169

Num Hdonors

Tcm Name En

Chinese Mulberry

Drug Likeness

0.082

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(C5=C(C=C4O)O[C@]6(C7=C(C=C(C=C7)O)O[C@]6(C5=O)O)CC=C(C)C)O

Molecule Weight

708.76

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(C5=C(C=C4O)OC6(C7=C(C=C(C=C7)O)OC6(C5=O)O)CC=C(C)C)O

Herb Alias Names

sanggenon O101664-32-8(5aS,10aR)-2-[(1S,5S,6R)-6-(2,4-dihydroxybenzoyl)-5-(2,4-dihydroxyphenyl)-3-methylcyclohex-2-en-1-yl]-1,3,8,10a-tetrahydroxy-5a-(3-methylbut-2-enyl)-[1]benzofuro[3,2-b]chromen-11-one(5aS,10aR)-2-((1S,5S,6R)-6-(2,4-dihydroxybenzoyl)-5-(2,4-dihydroxyphenyl)-3-methylcyclohex-2-en-1-yl)-1,3,8,10a-tetrahydroxy-5a-(3-methylbut-2-enyl)-(1)benzofuro(3,2-b)chromen-11-oneCHEMBL525084BDBM50480480G89244

Molecular Weight

708.220

Molecular Weight

708.71

Molecular Formula

C40H36O12

Molecular Formula

C40H36O12

Molecular Formula

C40H36O12

Num Rotatable Bonds

Fda Maximum Daily Dose (Fdamdd)

0.968

Quantitative Estimate Of Drug Likeness（Qed）

0.082