ITCMDBv1
IngredientID 32477

Sanggenon d

C40H36O12

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Herb: 5Ingredient: 1Links: 5
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
32477
Core Entity Id
39290
Source Entity Count
1
Preferred Name
Sanggenon d
Name En
Pubchem Id
118701383
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)CC=C(C)C)O)O
Molecular Formula
C40H36O12
Molecular Weight
708.7160
Inchikey
SUOXGDJCEWTZIZ-UHFFFAOYSA-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=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)CC=C(C)C)O)O
Cas Id
80651-76-9
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
Sanggenon C
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Sanggenon D
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Sanggenone C
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Sanggenone D
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Sanggenon C
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Sanggenon C
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Sanggenon D
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Sanggenon D
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Sanggenon c
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Sanggenon c
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Sanggenon d
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Sanggenon d
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Sanggenone C
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Sanggenone D
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Sanggenone D
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Sanggenone D
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Sanggenone c
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Sanggenone c
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Sanggenone d
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Sanggenone d
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
sanggenon c
Role
preferred
Source
TCMBank
Preferred
Yes
Name
sanggenon d
Role
preferred
Source
TCMBank
Preferred
Yes
Name
sanggenone C
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
sanggenone C
Role
preferred
Source
TCMBank
Preferred
Yes
Name
华桑
Role
TCM_name
Source
TCMBank
Preferred
No
Name
桑白皮
Role
TCM_name
Source
TCMBank
Preferred
No
Name
HUA SANG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
SANG BAI PI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Chinese Mulberry
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
White Mulberry Root-bast
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(5aR,10aS)-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
No
Name
(5aR,10aS)-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
No
Name
2-((1S,2R,3S)-2-(2,4-dihydroxybenzoyl)-2',4'-dihydroxy-5-methyl-1,2,3,6-tetrahydro-[1,1'-biphenyl]-3-yl)-1,3,8,10a-tetrahydroxy-5a-(3-methylbut-2-en-1-yl)-5a,10a-dihydro-11H-benzofuro[3,2-b]chromen-11-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-((1S,2R,3S)-2-(2,4-dihydroxybenzoyl)-2',4'-dihydroxy-5-methyl-1,2,3,6-tetrahydro-[1,1'-biphenyl]-3-yl)-1,3,8,10a-tetrahydroxy-5a-(3-methylbut-2-en-1-yl)-5a,10a-dihydro-11H-benzofuro[3,2-b]chromen-11-one
Role
alias
Source
HERB_v2
Preferred
No
Name
2-((1S,5S,6R)-6-(2,4-dihydroxybenzoyl)-5-(2,4-dihydroxyphenyl)-3-methyl-cyclohex-2-en-1-yl)-1,3,8,10a-tetrahydroxy-5a-(3-methylbut-2-enyl)benzofuro(3,2-b)chromen-11-one
Role
alias
Source
HERB_v2
Preferred
No
Name
2-((1S,5S,6R)-6-(2,4-dihydroxybenzoyl)-5-(2,4-dihydroxyphenyl)-3-methyl-cyclohex-2-en-1-yl)-1,3,8,10a-tetrahydroxy-5a-(3-methylbut-2-enyl)benzofuro(3,2-b)chromen-11-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
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
No
Name
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
No
Name
2-[6-(2,4-dihydroxybenzoyl)-5-(2,4-dihydroxyphenyl)-3-methylcyclohex-2-en-1-yl]-1,3,5a,8-tetrahydroxy-10a-(3-methylbut-2-enyl)-[1]benzofuro[3,2-b]chromen-11-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-[6-(2,4-dihydroxybenzoyl)-5-(2,4-dihydroxyphenyl)-3-methylcyclohex-2-en-1-yl]-1,3,5a,8-tetrahydroxy-10a-(3-methylbut-2-enyl)-[1]benzofuro[3,2-b]chromen-11-one
Role
alias
Source
HERB_v2
Preferred
No
Name
80651-76-9
Role
alias
Source
HERB_v2
Preferred
No
Name
80651-76-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
81422-93-7
Role
alias
Source
HERB_v2
Preferred
No
Name
81422-93-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS030573629
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS030573629
Role
alias
Source
HERB_v2
Preferred
No
Name
C09834
Role
alias
Source
HERB_v2
Preferred
No
Name
C09834
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL204813
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL204813
Role
alias
Source
itcmdb_public
Preferred
No
Name
Cathayanon E
Role
alias
Source
HERB_v2
Preferred
No
Name
Cathayanon E
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID20230468
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID20230468
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID70331833
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID70331833
Role
alias
Source
itcmdb_public
Preferred
No
Name
HY-N0618
Role
alias
Source
itcmdb_public
Preferred
No
Name
HY-N0618
Role
alias
Source
HERB_v2
Preferred
No
Name
SANGGENON-C
Role
alias
Source
itcmdb_public
Preferred
No
Name
SANGGENON-C
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL26113788
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL26113788
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL26115375
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL26115375
Role
alias
Source
itcmdb_public
Preferred
No
Name
SanggenonD
Role
alias
Source
itcmdb_public
Preferred
No
Name
SanggenonD
Role
alias
Source
HERB_v2
Preferred
No
Name
Sanggenone C
Role
alias
Source
HERB_v2
Preferred
No
Name
Sanggenone C
Role
alias
Source
itcmdb_public
Preferred
No
Name
Sanggenone D
Role
alias
Source
itcmdb_public
Preferred
No
Name
Sanggenone D
Role
alias
Source
HERB_v2
Preferred
No
Name
sanggenon c
Role
alias
Source
TCMBank
Preferred
No
Name
sanggenon d
Role
alias
Source
TCMBank
Preferred
No
Name
sanggenone c
Role
alias
Source
TCMBank
Preferred
No
Name
sanggenone d
Role
alias
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

Sanggenon CSanggenone CSanggenone D华桑桑白皮HUA SANGSANG BAI PIChinese MulberryWhite Mulberry Root-bast(5aR,10aS)-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(5aR,10aS)-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-one2-((1S,2R,3S)-2-(2,4-dihydroxybenzoyl)-2',4'-dihydroxy-5-methyl-1,2,3,6-tetrahydro-[1,1'-biphenyl]-3-yl)-1,3,8,10a-tetrahydroxy-5a-(3-methylbut-2-en-1-yl)-5a,10a-dihydro-11H-benzofuro[3,2-b]chromen-11-one2-((1S,5S,6R)-6-(2,4-dihydroxybenzoyl)-5-(2,4-dihydroxyphenyl)-3-methyl-cyclohex-2-en-1-yl)-1,3,8,10a-tetrahydroxy-5a-(3-methylbut-2-enyl)benzofuro(3,2-b)chromen-11-one2-((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-one2-[(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-one2-[6-(2,4-dihydroxybenzoyl)-5-(2,4-dihydroxyphenyl)-3-methylcyclohex-2-en-1-yl]-1,3,5a,8-tetrahydroxy-10a-(3-methylbut-2-enyl)-[1]benzofuro[3,2-b]chromen-11-one80651-76-981422-93-7AKOS030573629C09834CHEMBL204813Cathayanon EDTXSID20230468DTXSID70331833HY-N0618SANGGENON-CSCHEMBL26113788SCHEMBL26115375SanggenonD

Cross References

Trusted external identifiers retained for this final record.

Cas
80651-76-981422-93-7
Herb
HBIN042980HBIN042982HBIN042986HBIN042987
Npass
NPC220840
Tcmid
192421924425342
Tcmsp
MOL012750MOL012751
Sym Map
SMIT13481SMIT13482SMIT26635SMIT26636
Tcm Id
11113115421154313590135911359213593187151879518796237152383823839
Pub Chem
1187013831221732641381148721382442213824424154796383519902442458
Tcmbank
TCMBANKIN003947TCMBANKIN015848TCMBANKIN017591TCMBANKIN041612TCMBANKIN053630
Etcm Ingredient
Sanggenon CSanggenon DSanggenone Dsanggenone C
Itcmdb Generated
ITX-INGREDIENT-5F63227E6060ITX-INGREDIENT-6C8D8C49C388ITX-INGREDIENT-8103F9B4170CITX-INGREDIENT-963D1A826657ITX-INGREDIENT-9BB7DABBBCCDITX-INGREDIENT-C6B8B96BD131ITX-INGREDIENT-E0242C8F55D0

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/s1InChI=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/s1InChI=1S/C40H36O12/c1-18(2)10-11-39-38(49)35-32(52-40(39,50)27-9-6-22(43)16-31(27)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
Mol Wt
708.7160000000003
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)CC=C(C)C)O)OCC1=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)Oc1(O[H])c([H])c(O[C@@](O[H])(c2c(c([H])c(O[H])c([H])c2[H])O3)[C@]3(C([H])([H])\C([H])=C(/C([H])([H])[H])\C([H])([H])[H])C4=O)c4c(O[H])c1[C@]5([H])[C@@]([H])(C(=O)c6c(O[H])c([H])c(O[H])c([H])c6[H])[C@] ([H])(c7c([H])c([H])c(O[H])c([H])c7O[H])C([H])([H])C(C([H])([H])[H])=C5[H]c1([H])c(O[H])c([C@]([H])([C@@]([H])(C(=O)c2c(O[H])c([H])c(O[H])c([H])c2[H])[C@@]([H])(c3c(O[H])c([H])c(O[C@](O[H])(c(c([H])c([H])c(O[H])c4[H])c4O5)[C@]5(C([H])([H])\C([H])=C(/C([H])([H])[H])\C([H])([ H])[H])C6=O)c6c3O[H])C([H])=C7C([H])([H])[H])C7([H])[H])c([H])c([H])c1O[H]
Mol Log P
6.250200000000011
Version
v1,v2v2
In Ch Ikey
SUOXGDJCEWTZIZ-UHFFFAOYSA-NXETHJOZXBVWLLM-HUKCQOFTSA-NXETHJOZXBVWLLM-QAHMVTMMSA-N
Ob Score
3.0123.0120557093.012056
Suppress
0
Tcm Name
华桑桑白皮
Tcm Name2
HUA SANGSANG BAI PI
Mol2 Path
/TCM_database/2003_3d_all/7491.mol2/TCM_database/2003_3d_all/7492.mol2
Reference
658, 900, 3034, 4415900
Num Hdonors
8
Tcm Name En
Chinese MulberryWhite Mulberry Root-bast
Drug Likeness
0.082
Num Hacceptors
12
Isomeric 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)CC=C(C)C)O)OCC1=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)OC6(C7=C(C=C(C=C7)O)OC6(C5=O)O)CC=C(C)C)OCC1=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)CC=C(C)C)O)OCC1=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
80651-76-9Sanggenone CCHEMBL204813(5aR,10aS)-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-oneDTXSID20230468SanggenoneC(5aR,10aS)-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-oneSCHEMBL261153752-((1S,5S,6R)-6-(2,4-dihydroxybenzoyl)-5-(2,4-dihydroxyphenyl)-3-methyl-cyclohex-2-en-1-yl)-1,3,8,10a-tetrahydroxy-5a-(3-methylbut-2-enyl)benzofuro(3,2-b)chromen-11-one
Molecular Weight
708.220
Molecular Weight
708.7 g/mol708.71
Molecular Formula
C40H36O12
Molecular Formula
C40H36O12
Molecular Formula
C40H36O12
Num Rotatable Bonds
6
Fda Maximum Daily Dose (Fdamdd)
0.8610.8970.9720.975
Quantitative Estimate Of Drug Likeness（Qed）
0.082