ITCMDBv1
IngredientID 10651

Amurensin g

C42H32O9

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Relationship Network

Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.

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Herb: 3Ingredient: 1Target: 1Links: 4
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
10651
Core Entity Id
15001
Source Entity Count
1
Preferred Name
Amurensin g
Name En
Pubchem Id
101203678
Smiles Canonical
C1=CC(=CC=C1C2C3C(C4=C(C=C(C=C4C5C(OC6=CC(=C(C2C7=CC(=CC(=C7)O)O)C3=C56)O)C8=CC=C(C=C8)O)O)O)C9=CC=C(C=C9)O)O
Molecular Formula
C42H32O9
Molecular Weight
680.7090
Inchikey
MBGBQHRAJPLAPN-BTJJUUGGSA-N
Inchi
InChI=1S/C42H32O9/c43-23-7-1-19(2-8-23)33-35(22-13-26(46)15-27(47)14-22)38-31(50)18-32-39-37(42(51-32)21-5-11-25(45)12-6-21)29-16-28(48)17-30(49)36(29)34(40(33)41(38)39)20-3-9-24(44)10-4-20/h1-18,33-35,37,40,42-50H/t33-,34-,35-,37+,40+,42+/m0/s1
Isomeric Smiles
C1=CC(=CC=C1[C@@H]2[C@@H]3[C@H](C4=C(C=C(C=C4O)O)[C@H]5[C@H](OC6=C5C3=C([C@H]2C7=CC(=CC(=C7)O)O)C(=C6)O)C8=CC=C(C=C8)O)C9=CC=C(C=C9)O)O
Cas Id
Ob Score
Mol Logp
7.7554
Num H Donors
8
Num H Acceptors
9
Num Rotatable Bonds
4
Drug Likeness
0.0930
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
Suffruticosol B
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Amurensin G
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Amurensin g
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Amurensin g
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Suffruticosol B
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Suffruticosol b
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Suffruticosol b
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
amurensin g
Role
preferred
Source
TCMBank
Preferred
Yes
Name
suffruticosol b
Role
preferred
Source
TCMBank
Preferred
Yes
Name
220936-87-8
Role
alias
Source
HERB_v2
Preferred
No
Name
220936-87-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
BENZ(5,6)azuleno(7,8,1-cde)benzofuran-2,6,8-triol, 3-(3,5-dihydroxyphenyl)-3,4,4a,5,9b,10-hexahydro-4,5,10-tris(4-hydroxyphenyl)-, (3R,4R,4aR,5S,9bR,10S)-rel-
Role
alias
Source
itcmdb_public
Preferred
No
Name
BENZ(5,6)azuleno(7,8,1-cde)benzofuran-2,6,8-triol, 3-(3,5-dihydroxyphenyl)-3,4,4a,5,9b,10-hexahydro-4,5,10-tris(4-hydroxyphenyl)-, (3R,4R,4aR,5S,9bR,10S)-rel-
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL3103855
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL3103855
Role
alias
Source
HERB_v2
Preferred
No
Name
Rel-(3R,4R,4aR,5S,9bR,10S)-3-(3,5-dihydroxyphenyl)-3,4,4a,5,9b,10-hexahydro-4,5,10-tris(4-hydroxyphenyl)benz(5,6)azuleno(7,8,1-cde)benzofuran-2,6,8-triol
Role
alias
Source
itcmdb_public
Preferred
No
Name
Rel-(3R,4R,4aR,5S,9bR,10S)-3-(3,5-dihydroxyphenyl)-3,4,4a,5,9b,10-hexahydro-4,5,10-tris(4-hydroxyphenyl)benz(5,6)azuleno(7,8,1-cde)benzofuran-2,6,8-triol
Role
alias
Source
HERB_v2
Preferred
No
Name
Suffruticosol B
Role
alias
Source
itcmdb_public
Preferred
No
Name
Suffruticosol B
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-XVN93LV7JX
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-XVN93LV7JX
Role
alias
Source
itcmdb_public
Preferred
No
Name
XVN93LV7JX
Role
alias
Source
HERB_v2
Preferred
No
Name
XVN93LV7JX
Role
alias
Source
itcmdb_public
Preferred
No

Aliases

Additional names normalized into the restored final schema.

Suffruticosol B220936-87-8BENZ(5,6)azuleno(7,8,1-cde)benzofuran-2,6,8-triol, 3-(3,5-dihydroxyphenyl)-3,4,4a,5,9b,10-hexahydro-4,5,10-tris(4-hydroxyphenyl)-, (3R,4R,4aR,5S,9bR,10S)-rel-CHEMBL3103855Rel-(3R,4R,4aR,5S,9bR,10S)-3-(3,5-dihydroxyphenyl)-3,4,4a,5,9b,10-hexahydro-4,5,10-tris(4-hydroxyphenyl)benz(5,6)azuleno(7,8,1-cde)benzofuran-2,6,8-triolUNII-XVN93LV7JXXVN93LV7JX

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN015920HBIN045099
Npass
NPC167207
Tcmid
109523185
Sym Map
SMIT18316
Tcm Id
710
Pub Chem
10120367810652146
Tcmbank
TCMBANKIN024695TCMBANKIN037627
Etcm Ingredient
Amurensin G
Itcmdb Generated
ITX-INGREDIENT-645E31B33F01

Attributes

Merged source attributes and domain-specific metadata.

Type
Other ingredients
In Ch I
InChI=1S/C42H32O9/c43-23-7-1-19(2-8-23)33-35(22-13-26(46)15-27(47)14-22)38-31(50)18-32-39-37(42(51-32)21-5-11-25(45)12-6-21)29-16-28(48)17-30(49)36(29)34(40(33)41(38)39)20-3-9-24(44)10-4-20/h1-18,33-35,37,40,42-50H/t33-,34-,35-,37+,40+,42+/m0/s1
Mol Wt
680.7090000000004
Smiles
C1=CC(=CC=C1C2C3C(C4=C(C=C(C=C4C5C(OC6=CC(=C(C2C7=CC(=CC(=C7)O)O)C3=C56)O)C8=CC=C(C=C8)O)O)O)C9=CC=C(C=C9)O)OCC1(C2=C(C=C(C=C2O)O)C3(C4=C(C=C(C5=C4C1(C6(C5(C6)C7=CC(=CC(=C7)O)O)C8=CC=C(C=C8)O)C)O)OC3(C)C9=CC=C(C=C9)O)C)C1=CC=C(C=C1)O
Mol Log P
7.755400000000007
Version
v1,v2
In Ch Ikey
MBGBQHRAJPLAPN-BTJJUUGGSA-N
Suppress
0
Mol2 Path
/TCM_database/2007_3d_all/01095.mol2
Reference
2233, 2234
Num Hdonors
8
Drug Likeness
0.093
Num Hacceptors
9
Isomeric Smiles
C1=CC(=CC=C1[C@@H]2[C@@H]3[C@H](C4=C(C=C(C=C4O)O)[C@H]5[C@H](OC6=C5C3=C([C@H]2C7=CC(=CC(=C7)O)O)C(=C6)O)C8=CC=C(C=C8)O)C9=CC=C(C=C9)O)O
Canonical Smiles
C1=CC(=CC=C1C2C3C(C4=C(C=C(C=C4O)O)C5C(OC6=C5C3=C(C2C7=CC(=CC(=C7)O)O)C(=C6)O)C8=CC=C(C=C8)O)C9=CC=C(C=C9)O)O
Herb Alias Names
Suffruticosol BXVN93LV7JX220936-87-8UNII-XVN93LV7JXBENZ(5,6)azuleno(7,8,1-cde)benzofuran-2,6,8-triol, 3-(3,5-dihydroxyphenyl)-3,4,4a,5,9b,10-hexahydro-4,5,10-tris(4-hydroxyphenyl)-, (3R,4R,4aR,5S,9bR,10S)-rel-Rel-(3R,4R,4aR,5S,9bR,10S)-3-(3,5-dihydroxyphenyl)-3,4,4a,5,9b,10-hexahydro-4,5,10-tris(4-hydroxyphenyl)benz(5,6)azuleno(7,8,1-cde)benzofuran-2,6,8-triolBenz[5,6]azuleno[7,8,1-cde]benzofuran-2,6,8-triol, 3-(3,5-dihydroxyphenyl)-3,4,4a,5,9b,10-hexahydro-4,5,10-tris(4-hydroxyphenyl)-, (3R,4R,4aR,5S,9bR,10S)-rel-CHEMBL3103855
Molecular Weight
680.200
Molecular Weight
748.8 g/mol
Molecular Formula
C42H32O9
Molecular Formula
C42H32O9C47H40O9
Molecular Formula
C42H32O9
Num Rotatable Bonds
4
Fda Maximum Daily Dose (Fdamdd)
0.984
Quantitative Estimate Of Drug Likeness（Qed）
0.093