ITCMDBv1
IngredientID 26521

Miyabenol

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: 4Ingredient: 1Target: 2Links: 6
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
26521
Core Entity Id
32668
Source Entity Count
1
Preferred Name
Miyabenol
Name En
Pubchem Id
6475924
Smiles Canonical
C1=CC(=CC=C1C=CC2=CC(=CC3=C2C(C(O3)C4=CC=C(C=C4)O)C5=CC(=CC6=C5C(C(O6)C7=CC=C(C=C7)O)C8=CC(=CC(=C8)O)O)O)O)O
Molecular Formula
C42H32O9
Molecular Weight
680.7090
Inchikey
RKFYYCKIHVEWHX-YOBICRQBSA-N
Inchi
InChI=1S/C42H32O9/c43-27-9-2-22(3-10-27)1-4-25-15-32(48)20-35-37(25)40(42(50-35)24-7-13-29(45)14-8-24)34-19-33(49)21-36-39(34)38(26-16-30(46)18-31(47)17-26)41(51-36)23-5-11-28(44)12-6-23/h1-21,38,40-49H/b4-1+/t38-,40+,41+,42-/m1/s1
Isomeric Smiles
C1=CC(=CC=C1/C=C/C2=C3[C@@H]([C@H](OC3=CC(=C2)O)C4=CC=C(C=C4)O)C5=C6[C@H]([C@@H](OC6=CC(=C5)O)C7=CC=C(C=C7)O)C8=CC(=CC(=C8)O)O)O
Cas Id
Ob Score
Mol Logp
8.3274
Num H Donors
7
Num H Acceptors
9
Num Rotatable Bonds
6
Drug Likeness
0.0860
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
Miyabenol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Miyabenol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Miyabenol C
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Miyabenol C
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Miyabenol c
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Miyabenol c
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
miyabenol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
白刺花
Role
TCM_name
Source
TCMBank
Preferred
No
Name
BAI CI HUA
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Vetchleaf Sophora
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(2S,2'R,3S,3'R)-3'-(3,5-Dihydroxyphenyl)-2,2'-bis(4-hydroxyphenyl)-4-((E)-4-hydroxystyryl)-2,2',3,3'-tetrahydro-[3,4'-bibenzofuran]-6,6'-diol
Role
alias
Source
HERB_v2
Preferred
No
Name
(2S,2'R,3S,3'R)-3'-(3,5-Dihydroxyphenyl)-2,2'-bis(4-hydroxyphenyl)-4-((E)-4-hydroxystyryl)-2,2',3,3'-tetrahydro-[3,4'-bibenzofuran]-6,6'-diol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(E)-Miyabenol C
Role
alias
Source
itcmdb_public
Preferred
No
Name
(E)-Miyabenol C
Role
alias
Source
HERB_v2
Preferred
No
Name
(E)-trans-miyabenol C
Role
alias
Source
HERB_v2
Preferred
No
Name
(E)-trans-miyabenol C
Role
alias
Source
itcmdb_public
Preferred
No
Name
109605-83-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
109605-83-6
Role
alias
Source
HERB_v2
Preferred
No
Name
5-[(2R,3R)-6-hydroxy-4-[(2S,3S)-6-hydroxy-2-(4-hydroxyphenyl)-4-[(E)-2-(4-hydroxyphenyl)ethenyl]-2,3-dihydro-1-benzofuran-3-yl]-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-3-yl]benzene-1,3-diol
Role
alias
Source
HERB_v2
Preferred
No
Name
5-[(2R,3R)-6-hydroxy-4-[(2S,3S)-6-hydroxy-2-(4-hydroxyphenyl)-4-[(E)-2-(4-hydroxyphenyl)ethenyl]-2,3-dihydro-1-benzofuran-3-yl]-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-3-yl]benzene-1,3-diol
Role
alias
Source
itcmdb_public
Preferred
No
Name
78H44UGJ85
Role
alias
Source
HERB_v2
Preferred
No
Name
78H44UGJ85
Role
alias
Source
itcmdb_public
Preferred
No
Name
Miyabenol C
Role
alias
Source
itcmdb_public
Preferred
No
Name
Miyabenol C
Role
alias
Source
HERB_v2
Preferred
No
Name
Miyabenol C, trans-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Miyabenol C, trans-
Role
alias
Source
HERB_v2
Preferred
No
Name
cis-Miyabenol C
Role
alias
Source
itcmdb_public
Preferred
No
Name
cis-Miyabenol C
Role
alias
Source
HERB_v2
Preferred
No
Name
trans-miyabenol C
Role
alias
Source
HERB_v2
Preferred
No
Name
trans-miyabenol C
Role
alias
Source
itcmdb_public
Preferred
No

Aliases

Additional names normalized into the restored final schema.

Miyabenol C白刺花BAI CI HUAVetchleaf Sophora(2S,2'R,3S,3'R)-3'-(3,5-Dihydroxyphenyl)-2,2'-bis(4-hydroxyphenyl)-4-((E)-4-hydroxystyryl)-2,2',3,3'-tetrahydro-[3,4'-bibenzofuran]-6,6'-diol(E)-Miyabenol C(E)-trans-miyabenol C109605-83-65-[(2R,3R)-6-hydroxy-4-[(2S,3S)-6-hydroxy-2-(4-hydroxyphenyl)-4-[(E)-2-(4-hydroxyphenyl)ethenyl]-2,3-dihydro-1-benzofuran-3-yl]-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-3-yl]benzene-1,3-diol78H44UGJ85Miyabenol C, trans-cis-Miyabenol Ctrans-miyabenol C

Cross References

Trusted external identifiers retained for this final record.

Cas
168037-22-7
Herb
HBIN035593HBIN035594
Npass
NPC157333
Tcmid
1488433474
Tcm Id
2592
Pub Chem
6475924
Tcmbank
TCMBANKIN014289TCMBANKIN041403
Etcm Ingredient
Miyabenol C
Itcmdb Generated
ITX-INGREDIENT-BB707EDC69E3

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C42H32O9/c43-27-9-2-22(3-10-27)1-4-25-15-32(48)20-35-37(25)40(42(50-35)24-7-13-29(45)14-8-24)34-19-33(49)21-36-39(34)38(26-16-30(46)18-31(47)17-26)41(51-36)23-5-11-28(44)12-6-23/h1-21,38,40-49H/b4-1+/t38-,40+,41+,42-/m1/s1
Mol Wt
680.7090000000004
Smiles
C1=CC(=CC=C1C=CC2=CC(=CC3=C2C(C(O3)C4=CC=C(C=C4)O)C5=CC(=CC6=C5C(C(O6)C7=CC=C(C=C7)O)C8=CC(=CC(=C8)O)O)O)O)O
Mol Log P
8.327399999999997
In Ch Ikey
RKFYYCKIHVEWHX-YOBICRQBSA-N
Tcm Name
白刺花
Tcm Name2
BAI CI HUA
Mol2 Path
/TCM_database/2007_3d_all/14892.mol2
Reference
2233, 2234, 2557, 2558
Num Hdonors
7
Tcm Name En
Vetchleaf Sophora
Drug Likeness
0.086
Num Hacceptors
9
Isomeric Smiles
C1=CC(=CC=C1/C=C/C2=C3[C@@H]([C@H](OC3=CC(=C2)O)C4=CC=C(C=C4)O)C5=C6[C@H]([C@@H](OC6=CC(=C5)O)C7=CC=C(C=C7)O)C8=CC(=CC(=C8)O)O)O
Canonical Smiles
C1=CC(=CC=C1C=CC2=C3C(C(OC3=CC(=C2)O)C4=CC=C(C=C4)O)C5=C6C(C(OC6=CC(=C5)O)C7=CC=C(C=C7)O)C8=CC(=CC(=C8)O)O)O
Herb Alias Names
trans-miyabenol CMiyabenol C109605-83-6(E)-trans-miyabenol C(E)-Miyabenol CMiyabenol C, trans-cis-Miyabenol C78H44UGJ85(2S,2'R,3S,3'R)-3'-(3,5-Dihydroxyphenyl)-2,2'-bis(4-hydroxyphenyl)-4-((E)-4-hydroxystyryl)-2,2',3,3'-tetrahydro-[3,4'-bibenzofuran]-6,6'-diol5-[(2R,3R)-6-hydroxy-4-[(2S,3S)-6-hydroxy-2-(4-hydroxyphenyl)-4-[(E)-2-(4-hydroxyphenyl)ethenyl]-2,3-dihydro-1-benzofuran-3-yl]-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-3-yl]benzene-1,3-diol
Molecular Weight
680.200
Molecular Weight
680.7
Molecular Formula
C42H32O9
Molecular Formula
C42H32O9
Molecular Formula
C42H32O9
Num Rotatable Bonds
6
Fda Maximum Daily Dose (Fdamdd)
0.952
Quantitative Estimate Of Drug Likeness（Qed）
0.086