ITCMDBv1
IngredientID 8888

8-hydroxyhyperforin-8,1-hemiacetal

C35H52O5

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Relationship Network

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

Scalar fields from the final ingredient record.

Ingredient Id
8888
Core Entity Id
13047
Source Entity Count
1
Preferred Name
8-hydroxyhyperforin-8,1-hemiacetal
Name En
Pubchem Id
129316606
Smiles Canonical
CC(C)C(=O)C12C(=O)C3(C(=O)C(C1(O3)O)(CC(C2(C)CCC=C(C)C)CC=C(C)C)CC=C(C)C)CC=C(C)C
Molecular Formula
C35H52O5
Molecular Weight
552.7960
Inchikey
IFUPNXPBDBNEAO-GAONCQJMSA-N
Inchi
InChI=1S/C35H52O5/c1-22(2)13-12-18-31(11)27(15-14-23(3)4)21-32(19-16-24(5)6)29(37)33(20-17-25(7)8)30(38)34(31,28(36)26(9)10)35(32,39)40-33/h13-14,16-17,26-27,39H,12,15,18-21H2,1-11H3/t27-,31+,32+,33+,34+,35-/m0/s1
Isomeric Smiles
CC(C)C(=O)[C@]12C(=O)[C@]3(C(=O)[C@]([C@@]1(O3)O)(C[C@@H]([C@@]2(C)CCC=C(C)C)CC=C(C)C)CC=C(C)C)CC=C(C)C
Cas Id
Ob Score
Mol Logp
7.6352
Num H Donors
1
Num H Acceptors
5
Num Rotatable Bonds
11
Drug Likeness
0.2100
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
8-Hydroxyhyperforin-8,1-hemiacetal
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
8-hydroxyhyperforin-8,1-hemiacetal
Role
preferred
Source
TCMBank
Preferred
Yes
Name
8-hydroxyhyperforin-8,1-hemiacetal
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
8-hydroxyhyperforin-8,1-hemiacetal
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(1R,3R,4R,5S,7R,8S)-8-HYDROXY-4-METHYL-1,5,7-TRIS(3-METHYLBUT-2-EN-1-YL)-4-(4-METHYLPENT-3-EN-1-YL)-3-(2-METHYLPROPANOYL)-9-OXATRICYCLO[5.2.1.0(3),?]DECANE-2,10-DIONE
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1R,3R,4R,5S,7R,8S)-8-HYDROXY-4-METHYL-1,5,7-TRIS(3-METHYLBUT-2-EN-1-YL)-4-(4-METHYLPENT-3-EN-1-YL)-3-(2-METHYLPROPANOYL)-9-OXATRICYCLO[5.2.1.0(3),?]DECANE-2,10-DIONE
Role
alias
Source
HERB_v2
Preferred
No
Name
(1R,3R,4R,5S,7R,8S)-8-hydroxy-4-methyl-1,5,7-tris(3-methylbut-2-enyl)-4-(4-methylpent-3-enyl)-3-(2-methylpropanoyl)-9-oxatricyclo[5.2.1.03,8]decane-2,10-dione
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1R,3R,4R,5S,7R,8S)-8-hydroxy-4-methyl-1,5,7-tris(3-methylbut-2-enyl)-4-(4-methylpent-3-enyl)-3-(2-methylpropanoyl)-9-oxatricyclo[5.2.1.03,8]decane-2,10-dione
Role
alias
Source
HERB_v2
Preferred
No
Name
(2R,3aR,4R,5S,7R,7aS)-Hexahydro-7a-hydroxy-4-methyl-2,5,7-tris(3-methyl-2-buten-1-yl)-3a-(2-methyl-1-oxopropyl)-4-(4-methyl-3-penten-1-yl)-2,7-methanobenzofuran-3,8(2H)-dione
Role
alias
Source
HERB_v2
Preferred
No
Name
(2R,3aR,4R,5S,7R,7aS)-Hexahydro-7a-hydroxy-4-methyl-2,5,7-tris(3-methyl-2-buten-1-yl)-3a-(2-methyl-1-oxopropyl)-4-(4-methyl-3-penten-1-yl)-2,7-methanobenzofuran-3,8(2H)-dione
Role
alias
Source
itcmdb_public
Preferred
No
Name
59014-02-7
Role
alias
Source
HERB_v2
Preferred
No
Name
59014-02-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
8-Hydroxyhyperforin 8,1-hemiacetal
Role
alias
Source
itcmdb_public
Preferred
No
Name
8-Hydroxyhyperforin 8,1-hemiacetal
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS032961703
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS032961703
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:176024
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:176024
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID101098996
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID101098996
Role
alias
Source
itcmdb_public
Preferred
No
Name
FS-8842
Role
alias
Source
HERB_v2
Preferred
No
Name
FS-8842
Role
alias
Source
itcmdb_public
Preferred
No

Aliases

Additional names normalized into the restored final schema.

(1R,3R,4R,5S,7R,8S)-8-HYDROXY-4-METHYL-1,5,7-TRIS(3-METHYLBUT-2-EN-1-YL)-4-(4-METHYLPENT-3-EN-1-YL)-3-(2-METHYLPROPANOYL)-9-OXATRICYCLO[5.2.1.0(3),?]DECANE-2,10-DIONE(1R,3R,4R,5S,7R,8S)-8-hydroxy-4-methyl-1,5,7-tris(3-methylbut-2-enyl)-4-(4-methylpent-3-enyl)-3-(2-methylpropanoyl)-9-oxatricyclo[5.2.1.03,8]decane-2,10-dione(2R,3aR,4R,5S,7R,7aS)-Hexahydro-7a-hydroxy-4-methyl-2,5,7-tris(3-methyl-2-buten-1-yl)-3a-(2-methyl-1-oxopropyl)-4-(4-methyl-3-penten-1-yl)-2,7-methanobenzofuran-3,8(2H)-dione59014-02-78-Hydroxyhyperforin 8,1-hemiacetalAKOS032961703CHEBI:176024DTXSID101098996FS-8842

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN013780
Tcmid
10218
Pub Chem
12931660621603446
Tcmbank
TCMBANKIN050055
Etcm Ingredient
8-Hydroxyhyperforin-8,1-hemiacetal
Itcmdb Generated
ITX-INGREDIENT-EAFFDA570264

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C35H52O5/c1-22(2)13-12-18-31(11)27(15-14-23(3)4)21-32(19-16-24(5)6)29(37)33(20-17-25(7)8)30(38)34(31,28(36)26(9)10)35(32,39)40-33/h13-14,16-17,26-27,39H,12,15,18-21H2,1-11H3/t27-,31+,32+,33+,34+,35-/m0/s1
Mol Wt
552.7960000000004
Smiles
CC(C)C(=O)C12C(=O)C3(C(=O)C(C1(O3)O)(CC(C2(C)CCC=C(C)C)CC=C(C)C)CC=C(C)C)CC=C(C)C
Mol Log P
7.635200000000009
In Ch Ikey
IFUPNXPBDBNEAO-GAONCQJMSA-N
Mol2 Path
/TCM_database/2007_3d_all/10219.mol2
Reference
1521, 3032
Num Hdonors
1
Drug Likeness
0.21
Num Hacceptors
5
Isomeric Smiles
CC(C)C(=O)[C@]12C(=O)[C@]3(C(=O)[C@]([C@@]1(O3)O)(C[C@@H]([C@@]2(C)CCC=C(C)C)CC=C(C)C)CC=C(C)C)CC=C(C)C
Canonical Smiles
CC(C)C(=O)C12C(=O)C3(C(=O)C(C1(O3)O)(CC(C2(C)CCC=C(C)C)CC=C(C)C)CC=C(C)C)CC=C(C)C
Herb Alias Names
8-Hydroxyhyperforin 8,1-hemiacetal59014-02-7(1R,3R,4R,5S,7R,8S)-8-hydroxy-4-methyl-1,5,7-tris(3-methylbut-2-enyl)-4-(4-methylpent-3-enyl)-3-(2-methylpropanoyl)-9-oxatricyclo[5.2.1.03,8]decane-2,10-dione(2R,3aR,4R,5S,7R,7aS)-Hexahydro-7a-hydroxy-4-methyl-2,5,7-tris(3-methyl-2-buten-1-yl)-3a-(2-methyl-1-oxopropyl)-4-(4-methyl-3-penten-1-yl)-2,7-methanobenzofuran-3,8(2H)-dioneCHEBI:176024DTXSID101098996AKOS032961703FS-8842(1R,3R,4R,5S,7R,8S)-8-HYDROXY-4-METHYL-1,5,7-TRIS(3-METHYLBUT-2-EN-1-YL)-4-(4-METHYLPENT-3-EN-1-YL)-3-(2-METHYLPROPANOYL)-9-OXATRICYCLO[5.2.1.0(3),?]DECANE-2,10-DIONE
Molecular Weight
552.380
Molecular Weight
552.8 g/mol
Molecular Formula
C35H52O5
Molecular Formula
C35H52O5
Molecular Formula
C35H52O5
Num Rotatable Bonds
11
Fda Maximum Daily Dose (Fdamdd)
0.063
Quantitative Estimate Of Drug Likeness（Qed）
0.235