ITCMDBv1
IngredientID 23829

Kobophenol a

C56H44O13

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Relationship Network

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Herb: 3Ingredient: 1Links: 3
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
23829
Core Entity Id
29671
Source Entity Count
1
Preferred Name
Kobophenol a
Name En
Pubchem Id
484758
Smiles Canonical
C1=CC(=CC=C1C2C(C(C(O2)C3=CC=C(C=C3)O)C4=C5C(C(OC5=CC(=C4)O)C6=CC=C(C=C6)O)C7=C8C(C(OC8=CC(=C7)O)C9=CC=C(C=C9)O)C1=CC(=CC(=C1)O)O)C1=CC(=CC(=C1)O)O)O
Molecular Formula
C56H44O13
Molecular Weight
924.9550
Inchikey
RAUCCLKIJHMTND-LUPMIFTGSA-N
Inchi
InChI=1S/C56H44O13/c57-33-9-1-27(2-10-33)53-47(31-17-37(61)21-38(62)18-31)49-43(23-41(65)25-45(49)67-53)52-50-44(24-42(66)26-46(50)68-55(52)29-5-13-35(59)14-6-29)51-48(32-19-39(63)22-40(64)20-32)54(28-3-11-34(58)12-4-28)69-56(51)30-7-15-36(60)16-8-30/h1-26,47-48,51-66H/t47-,48+,51-,52+,53+,54-,55-,56-/m1/s1
Isomeric Smiles
C1=CC(=CC=C1[C@@H]2[C@H]([C@H]([C@H](O2)C3=CC=C(C=C3)O)C4=C5[C@@H]([C@H](OC5=CC(=C4)O)C6=CC=C(C=C6)O)C7=C8[C@H]([C@@H](OC8=CC(=C7)O)C9=CC=C(C=C9)O)C1=CC(=CC(=C1)O)O)C1=CC(=CC(=C1)O)O)O
Cas Id
Ob Score
Mol Logp
10.6540
Num H Donors
10
Num H Acceptors
13
Num Rotatable Bonds
8
Drug Likeness
0.0680
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
Kobophenol A
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Kobophenol a
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Kobophenol a
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
kobophenol A
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
砂钻苔草
Role
TCM_name
Source
TCMBank
Preferred
No
Name
SHA ZUAN TAI CAO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Sieve Sedge
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
124027-58-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
124027-58-3
Role
alias
Source
HERB_v2
Preferred
No
Name
5-((2S,3R,4S,5S)-4-((2S,3S)-3-((2R,3R)-3-(3,5-dihydroxyphenyl)-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-4-yl)-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-4-yl)-2,5-bis(4-hydroxyphenyl)oxolan-3-yl)benzene-1,3-diol
Role
alias
Source
itcmdb_public
Preferred
No
Name
5-[(2R,3R)-4-[(2S,3S)-4-[(2S,3S,4R,5S)-4-(3,5-dihydroxyphenyl)-2,5-bis(4-hydroxyphenyl)tetrahydrofuran-3-yl]-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydrobenzofuran-3-yl]-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydrobenzofuran-3-yl]benzene-1,3-diol
Role
alias
Source
itcmdb_public
Preferred
No
Name
5-[(2R,3R)-4-[(2S,3S)-4-[(2S,3S,4R,5S)-4-(3,5-dihydroxyphenyl)-2,5-bis(4-hydroxyphenyl)tetrahydrofuran-3-yl]-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydrobenzofuran-3-yl]-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydrobenzofuran-3-yl]benzene-1,3-diol
Role
alias
Source
HERB_v2
Preferred
No
Name
5-[(2S,3R,4S,5S)-4-[(2S,3S)-3-[(2R,3R)-3-(3,5-dihydroxyphenyl)-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-4-yl]-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-4-yl]-2,5-bis(4-hydroxyphenyl)oxolan-3-yl]benzene-1,3-diol
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS040761955
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS040761955
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL4176064
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL4176064
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXCID10284218
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXCID10284218
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID00333128
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID00333128
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC631690
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC631690
Role
alias
Source
HERB_v2
Preferred
No

Aliases

Additional names normalized into the restored final schema.

砂钻苔草SHA ZUAN TAI CAOSieve Sedge124027-58-35-((2S,3R,4S,5S)-4-((2S,3S)-3-((2R,3R)-3-(3,5-dihydroxyphenyl)-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-4-yl)-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-4-yl)-2,5-bis(4-hydroxyphenyl)oxolan-3-yl)benzene-1,3-diol5-[(2R,3R)-4-[(2S,3S)-4-[(2S,3S,4R,5S)-4-(3,5-dihydroxyphenyl)-2,5-bis(4-hydroxyphenyl)tetrahydrofuran-3-yl]-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydrobenzofuran-3-yl]-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydrobenzofuran-3-yl]benzene-1,3-diol5-[(2S,3R,4S,5S)-4-[(2S,3S)-3-[(2R,3R)-3-(3,5-dihydroxyphenyl)-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-4-yl]-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-4-yl]-2,5-bis(4-hydroxyphenyl)oxolan-3-yl]benzene-1,3-diolAKOS040761955CHEMBL4176064DTXCID10284218DTXSID00333128NSC631690

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN032218
Tcmid
12235
Pub Chem
484758
Tcmbank
TCMBANKIN038410
Etcm Ingredient
kobophenol A
Itcmdb Generated
ITX-INGREDIENT-C53032A66184

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C56H44O13/c57-33-9-1-27(2-10-33)53-47(31-17-37(61)21-38(62)18-31)49-43(23-41(65)25-45(49)67-53)52-50-44(24-42(66)26-46(50)68-55(52)29-5-13-35(59)14-6-29)51-48(32-19-39(63)22-40(64)20-32)54(28-3-11-34(58)12-4-28)69-56(51)30-7-15-36(60)16-8-30/h1-26,47-48,51-66H/t47-,48+,51-,52+,53+,54-,55-,56-/m1/s1
Mol Wt
924.9550000000004
Mol Log P
10.65399999999998
In Ch Ikey
RAUCCLKIJHMTND-LUPMIFTGSA-N
Tcm Name
砂钻苔草
Tcm Name2
SHA ZUAN TAI CAO
Mol2 Path
/TCM_database/2007_3d_all/12239.mol2
Reference
2557, 2558
Num Hdonors
10
Tcm Name En
Sieve Sedge
Drug Likeness
0.068
Num Hacceptors
13
Isomeric Smiles
C1=CC(=CC=C1[C@@H]2[C@H]([C@H]([C@H](O2)C3=CC=C(C=C3)O)C4=C5[C@@H]([C@H](OC5=CC(=C4)O)C6=CC=C(C=C6)O)C7=C8[C@H]([C@@H](OC8=CC(=C7)O)C9=CC=C(C=C9)O)C1=CC(=CC(=C1)O)O)C1=CC(=CC(=C1)O)O)O
Canonical Smiles
C1=CC(=CC=C1C2C(C(C(O2)C3=CC=C(C=C3)O)C4=C5C(C(OC5=CC(=C4)O)C6=CC=C(C=C6)O)C7=C8C(C(OC8=CC(=C7)O)C9=CC=C(C=C9)O)C1=CC(=CC(=C1)O)O)C1=CC(=CC(=C1)O)O)O
Herb Alias Names
124027-58-35-[(2S,3R,4S,5S)-4-[(2S,3S)-3-[(2R,3R)-3-(3,5-dihydroxyphenyl)-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-4-yl]-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-4-yl]-2,5-bis(4-hydroxyphenyl)oxolan-3-yl]benzene-1,3-diolDTXSID00333128NSC6316905-((2S,3R,4S,5S)-4-((2S,3S)-3-((2R,3R)-3-(3,5-dihydroxyphenyl)-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-4-yl)-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-4-yl)-2,5-bis(4-hydroxyphenyl)oxolan-3-yl)benzene-1,3-diol5-[(2R,3R)-4-[(2S,3S)-4-[(2S,3S,4R,5S)-4-(3,5-dihydroxyphenyl)-2,5-bis(4-hydroxyphenyl)tetrahydrofuran-3-yl]-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydrobenzofuran-3-yl]-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydrobenzofuran-3-yl]benzene-1,3-diolCHEMBL4176064DTXCID10284218AKOS040761955
Molecular Weight
924.280
Molecular Weight
924.9 g/mol
Molecular Formula
C56H44O13
Molecular Formula
C56H44O13
Num Rotatable Bonds
8
Fda Maximum Daily Dose (Fdamdd)
0.969
Quantitative Estimate Of Drug Likeness（Qed）
0.068