ITCMDBv1
IngredientID 21880

Hyperforin

C35H52O4

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Herb: 12Ingredient: 1Reference: 4Target: 12Links: 28
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
21880
Core Entity Id
27505
Source Entity Count
1
Preferred Name
Hyperforin
Name En
Pubchem Id
441298
Smiles Canonical
C1(O[H])=C(C([H])([H])\C([H])=C(/C([H])([H])[H])\C([H])([H])[H])C(=O)[C@@]([C@@](C([H])([H])C([H])([H])\C([H])=C(/C([H])([H])[H])\C([H])([H])[H])(C([H])([H])[H])[C@@]([H])(C([H])([H])\C([H])=C(/C([H]) ([H])[H])\C([H])([H])[H])C([H])([H])C2([H])[H])(C(=O)C([H])(C([H])([H])[H])C([H])([H])[H])C(=O)[C@@]12C([H])([H])\C([H])=C(/C([H])([H])[H])\C([H])([H])[H]
Molecular Formula
C35H52O4
Molecular Weight
536.7970
Inchikey
KGSZHKRKHXOAMG-HQKKAZOISA-N
Inchi
InChI=1S/C35H52O4/c1-22(2)13-12-19-33(11)27(16-14-23(3)4)21-34(20-18-25(7)8)30(37)28(17-15-24(5)6)31(38)35(33,32(34)39)29(36)26(9)10/h13-15,18,26-27,37H,12,16-17,19-21H2,1-11H3/t27-,33+,34+,35-/m0/s1
Isomeric Smiles
CC(C)C(=O)[C@]12C(=O)C(=C([C@](C1=O)(C[C@@H]([C@@]2(C)CCC=C(C)C)CC=C(C)C)CC=C(C)C)O)CC=C(C)C
Cas Id
11079-53-1
Ob Score
44.0330
Mol Logp
8.9897
Num H Donors
1
Num H Acceptors
4
Num Rotatable Bonds
11
Drug Likeness
0.2110
Polar Surface Area
71.0000
Molecular Volume
434.0000
Alogp
10.0000

Names

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

Name
Hyperforin
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Hyperforin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Hyperforin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Hyperforin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Hyperforin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
hyperforin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
苦蔘
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Sophora flavescens
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(+)-Hyperforin
Role
alias
Source
HERB_v2
Preferred
No
Name
(+)-Hyperforin
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1R,5R,7S,8R)-4-hydroxy-1-isobutyryl-8-methyl-3,5,7-tris(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)bicyclo[3.3.1]non-3-ene-2,9-quinone
Role
alias
Source
TCMBank
Preferred
No
Name
(1R,5R,7S,8R)-4-hydroxy-8-methyl-3,5,7-tris(3-methylbut-2-enyl)-1-(2-methyl-1-oxopropyl)-8-(4-methylpent-3-enyl)bicyclo[3.3.1]non-3-ene-2,9-dione
Role
alias
Source
TCMBank
Preferred
No
Name
(1R,5R,7S,8R)-4-hydroxy-8-methyl-3,5,7-tris(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-1-(2-methylpropanoyl)bicyclo[3.3.1]non-3-ene-2,9-dione
Role
alias
Source
TCMBank
Preferred
No
Name
(1R,5S,6R,7S)-4-hydroxy-5-isobutyryl-6-methyl-1,3,7-tris(3-methylbut-2-en-1-yl)-6-(4-methylpent-3-en-1-yl)bicyclo[3.3.1]non-3-ene-2,9-dione
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1R,5S,6R,7S)-4-hydroxy-5-isobutyryl-6-methyl-1,3,7-tris(3-methylbut-2-en-1-yl)-6-(4-methylpent-3-en-1-yl)bicyclo[3.3.1]non-3-ene-2,9-dione
Role
alias
Source
HERB_v2
Preferred
No
Name
(1R,5S,6R,7S)-4-hydroxy-6-methyl-1,3,7-tris(3-methylbut-2-en-1-yl)-6-(4-methylpent-3-en-1-yl)-5-(2-methylpropanoyl)bicyclo[3.3.1]non-3-ene-2,9-dione
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1R,5S,6R,7S)-4-hydroxy-6-methyl-1,3,7-tris(3-methylbut-2-en-1-yl)-6-(4-methylpent-3-en-1-yl)-5-(2-methylpropanoyl)bicyclo[3.3.1]non-3-ene-2,9-dione
Role
alias
Source
HERB_v2
Preferred
No
Name
11079-53-1
Role
alias
Source
HERB_v2
Preferred
No
Name
11079-53-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
11079-53-1
Role
alias
Source
TCMBank
Preferred
No
Name
C07608
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:5834
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:5834
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL1237210
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL1237210
Role
alias
Source
HERB_v2
Preferred
No
Name
Hyperforin
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00163120-01
Role
alias
Source
TCMBank
Preferred
No
Name
PDSP2_001346
Role
alias
Source
TCMBank
Preferred
No
Name
RM741E34FP
Role
alias
Source
HERB_v2
Preferred
No
Name
RM741E34FP
Role
alias
Source
itcmdb_public
Preferred
No
Name
Spectrum5_002025
Role
alias
Source
TCMBank
Preferred
No
Name
hiperforina
Role
alias
Source
HERB_v2
Preferred
No
Name
hiperforina
Role
alias
Source
itcmdb_public
Preferred
No
Name
hyperforine
Role
alias
Source
HERB_v2
Preferred
No
Name
hyperforine
Role
alias
Source
itcmdb_public
Preferred
No
Name
2.清热药(64-64)
Role
level1_name
Source
TCMBank
Preferred
No
Name
heat-clearing medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
2.清热燥湿药(10-10)
Role
level2_name
Source
TCMBank
Preferred
No
Name
heat-clearing and dampness-drying medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

苦蔘Sophora flavescens(+)-Hyperforin(1R,5R,7S,8R)-4-hydroxy-1-isobutyryl-8-methyl-3,5,7-tris(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)bicyclo[3.3.1]non-3-ene-2,9-quinone(1R,5R,7S,8R)-4-hydroxy-8-methyl-3,5,7-tris(3-methylbut-2-enyl)-1-(2-methyl-1-oxopropyl)-8-(4-methylpent-3-enyl)bicyclo[3.3.1]non-3-ene-2,9-dione(1R,5R,7S,8R)-4-hydroxy-8-methyl-3,5,7-tris(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-1-(2-methylpropanoyl)bicyclo[3.3.1]non-3-ene-2,9-dione(1R,5S,6R,7S)-4-hydroxy-5-isobutyryl-6-methyl-1,3,7-tris(3-methylbut-2-en-1-yl)-6-(4-methylpent-3-en-1-yl)bicyclo[3.3.1]non-3-ene-2,9-dione(1R,5S,6R,7S)-4-hydroxy-6-methyl-1,3,7-tris(3-methylbut-2-en-1-yl)-6-(4-methylpent-3-en-1-yl)-5-(2-methylpropanoyl)bicyclo[3.3.1]non-3-ene-2,9-dione11079-53-1C07608CHEBI:5834CHEMBL1237210NCGC00163120-01PDSP2_001346RM741E34FPSpectrum5_002025hiperforinahyperforine2.清热药(64-64)heat-clearing medicinal2.清热燥湿药(10-10)heat-clearing and dampness-drying medicinal

Cross References

Trusted external identifiers retained for this final record.

Cas
11079-53-1
Hit
C0132
Herb
HBIN029826
Npass
NPC44963
Tcmid
10882
Tcmsp
MOL003347
Sym Map
SMIT00534
Tcm Id
1068310684106851068610687106881068910690130891309013091130921420314204161791618016743167441674516746167471674816749183021830318304183051830618307201393625
Pub Chem
441298
Tcmbank
TCMBANKIN036847
Etcm Ingredient
Hyperforin
Itcmdb Generated
ITX-INGREDIENT-537F8CB04CED

Attributes

Merged source attributes and domain-specific metadata.

Type
Other ingredients
Alog P
10
In Ch I
InChI=1S/C35H52O4/c1-22(2)13-12-19-33(11)27(16-14-23(3)4)21-34(20-18-25(7)8)30(37)28(17-15-24(5)6)31(38)35(33,32(34)39)29(36)26(9)10/h13-15,18,26-27,37H,12,16-17,19-21H2,1-11H3/t27-,33+,34+,35-/m0/s1
Mol Wt
536.7970000000003
Cas Id
11079-53-1
Smiles
C1(O[H])=C(C([H])([H])\C([H])=C(/C([H])([H])[H])\C([H])([H])[H])C(=O)[C@@]([C@@](C([H])([H])C([H])([H])\C([H])=C(/C([H])([H])[H])\C([H])([H])[H])(C([H])([H])[H])[C@@]([H])(C([H])([H])\C([H])=C(/C([H]) ([H])[H])\C([H])([H])[H])C([H])([H])C2([H])[H])(C(=O)C([H])(C([H])([H])[H])C([H])([H])[H])C(=O)[C@@]12C([H])([H])\C([H])=C(/C([H])([H])[H])\C([H])([H])[H]
37 Flag
37
C Count
36
Mol Log P
8.989700000000003
N Count
0
O Count
4
P Count
0
S Count
0
Version
v1,v2
In Ch Ikey
KGSZHKRKHXOAMG-HQKKAZOISA-N
Ob Score
44.03344.0331748744.033175
Suppress
0
Tcm Name
苦蔘
Mol2 Path
/TCM_database/2.清热药(64-64)/2.清热燥湿药(10-10)/苦蔘/structure/hyperforin.mol2
Reference
660, 1521, 3032, 5119, 5371, 5508
Num Hdonors
1
Tcm Name En
Sophora flavescens
Level1 Name
2.清热药(64-64)
Level2 Name
2.清热燥湿药(10-10)
Num H Donors
1
Drug Likeness
0.211
Num Hacceptors
4
Level1 Name En
heat-clearing medicinal
Level2 Name En
heat-clearing and dampness-drying medicinal
Isomeric Smiles
CC(C)C(=O)[C@]12C(=O)C(=C([C@](C1=O)(C[C@@H]([C@@]2(C)CCC=C(C)C)CC=C(C)C)CC=C(C)C)O)CC=C(C)C
Molecule Weight
536.87
Num H Acceptors
4
Canonical Smiles
CC(C)C(=O)C12C(=O)C(=C(C(C1=O)(CC(C2(C)CCC=C(C)C)CC=C(C)C)CC=C(C)C)O)CC=C(C)C
Herb Alias Names
11079-53-1hiperforinahyperforineCHEBI:5834RM741E34FPCHEMBL1237210(1R,5S,6R,7S)-4-hydroxy-6-methyl-1,3,7-tris(3-methylbut-2-en-1-yl)-6-(4-methylpent-3-en-1-yl)-5-(2-methylpropanoyl)bicyclo[3.3.1]non-3-ene-2,9-dione(+)-Hyperforin(1R,5S,6R,7S)-4-hydroxy-5-isobutyryl-6-methyl-1,3,7-tris(3-methylbut-2-en-1-yl)-6-(4-methylpent-3-en-1-yl)bicyclo[3.3.1]non-3-ene-2,9-dione
Molecular Weight
536.390
Molecular Volume
434
Molecular Weight
551
Molecule Formula
C35H52O4
Molecular Formula
C35H52O4
Molecular Formula
C36H54O4
Molecular Formula
C35H52O4
Num Rotatable Bonds
11
Num Rotatable Bonds
11
Molecular Polar Surface Area
71
Fda Maximum Daily Dose (Fdamdd)
0.012
Quantitative Estimate Of Drug Likeness（Qed）
0.196