ITCMDBv1
IngredientID 6806

Fungisterol

C28H48O

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Herb: 5Ingredient: 1Links: 5
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
6806
Core Entity Id
10745
Source Entity Count
1
Preferred Name
Fungisterol
Name En
Pubchem Id
5283646
Smiles Canonical
C1([H])([H])C([H])([H])[C@](C([H])([H])[H])([C@@]([H])(C([H])([H])C([H])([H])[C@@]([C@@]([H])([C@@]([H])(C([H])([H])C([H])([H])[C@]([H])(C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H]) [H])C([H])([H])C2([H])[H])(C([H])([H])[H])[C@@]23[H])C3=C([H])C4([H])[H])[C@@]4([H])C([H])([H])[C@@]1([H])O[H]
Molecular Formula
C28H48O
Molecular Weight
400.6910
Inchikey
PUGBZUWUTZUUCP-ZRKHGVCBSA-N
Inchi
InChI=1S/C28H48O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h10,18-22,24-26,29H,7-9,11-17H2,1-6H3/t19-,20+,21-,22-,24+,25-,26-,27-,28+/m0/s1
Isomeric Smiles
C[C@H](CC[C@H](C)C(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3C2=CC[C@@H]4[C@@]3(CC[C@@H](C4)O)C)C
Cas Id
Ob Score
Mol Logp
7.6347
Num H Donors
1
Num H Acceptors
1
Num Rotatable Bonds
5
Drug Likeness
0.4700
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
Fungisterol
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
5alpha-ergost-7-en-3beta-ol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
5alpha-ergost-7-en-3beta-ol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Fungisterol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Fungisterol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Fungisterol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Fungisterol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Fungisterol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
香蕈
Role
TCM_name
Source
TCMBank
Preferred
No
Name
XIANG XUN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Champignon
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(3S,5S,9R,10S,13R,14R,17R)-17-[(2R,5S)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(3S,5S,9R,10S,13R,14R,17R)-17-[(2R,5S)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
.gamma.-Ergostenol
Role
alias
Source
itcmdb_public
Preferred
No
Name
5-alpha-Ergost-7-en-3-beta-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
5-alpha-Ergost-7-en-3-beta-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
516-78-9
Role
alias
Source
HERB_v2
Preferred
No
Name
516-78-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
5apha-ergost-7-en-3beta-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
5apha-ergost-7-en-3beta-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
7-Ergostenol
Role
alias
Source
itcmdb_public
Preferred
No
Name
7-Ergostenol
Role
alias
Source
HERB_v2
Preferred
No
Name
Fungisterol
Role
alias
Source
HERB_v2
Preferred
No
Name
Fungisterol
Role
alias
Source
itcmdb_public
Preferred
No
Name
XM6JVX97IY
Role
alias
Source
itcmdb_public
Preferred
No
Name
XM6JVX97IY
Role
alias
Source
HERB_v2
Preferred
No
Name
delta7-Campesterol
Role
alias
Source
itcmdb_public
Preferred
No
Name
delta7-Campesterol
Role
alias
Source
HERB_v2
Preferred
No
Name
gamma-Ergostenol
Role
alias
Source
HERB_v2
Preferred
No

Aliases

Additional names normalized into the restored final schema.

5alpha-ergost-7-en-3beta-ol香蕈XIANG XUNChampignon(3S,5S,9R,10S,13R,14R,17R)-17-[(2R,5S)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol.gamma.-Ergostenol5-alpha-Ergost-7-en-3-beta-ol516-78-95apha-ergost-7-en-3beta-ol7-ErgostenolXM6JVX97IYdelta7-Campesterolgamma-Ergostenol

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN011420HBIN026834
Npass
NPC4671
Tcmid
387548002
Sym Map
SMIT15422
Pub Chem
5283646
Tcmbank
TCMBANKIN043004
Etcm Ingredient
Fungisterol
Itcmdb Generated
ITX-INGREDIENT-435CD9AB7232

Attributes

Merged source attributes and domain-specific metadata.

Type
Other ingredients
In Ch I
InChI=1S/C28H48O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h10,18-22,24-26,29H,7-9,11-17H2,1-6H3/t19-,20+,21-,22-,24+,25-,26-,27-,28+/m0/s1
Mol Wt
400.6910000000002
Smiles
C1([H])([H])C([H])([H])[C@](C([H])([H])[H])([C@@]([H])(C([H])([H])C([H])([H])[C@@]([C@@]([H])([C@@]([H])(C([H])([H])C([H])([H])[C@]([H])(C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H]) [H])C([H])([H])C2([H])[H])(C([H])([H])[H])[C@@]23[H])C3=C([H])C4([H])[H])[C@@]4([H])C([H])([H])[C@@]1([H])O[H]
Mol Log P
7.63470000000001
Version
v1,v2
In Ch Ikey
PUGBZUWUTZUUCP-ZRKHGVCBSA-N
Suppress
0
Tcm Name
香蕈
Tcm Name2
XIANG XUN
Mol2 Path
/TCM_database/2003_3d_all/3170.mol2
Reference
6
Num Hdonors
1
Tcm Name En
Champignon
Drug Likeness
0.47
Num Hacceptors
1
Isomeric Smiles
C[C@H](CC[C@H](C)C(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3C2=CC[C@@H]4[C@@]3(CC[C@@H](C4)O)C)C
Canonical Smiles
CC(C)C(C)CCC(C)C1CCC2C1(CCC3C2=CCC4C3(CCC(C4)O)C)C
Herb Alias Names
Fungisterol516-78-95-alpha-Ergost-7-en-3-beta-olgamma-Ergostenol7-ErgostenolXM6JVX97IY5apha-ergost-7-en-3beta-ol(3S,5S,9R,10S,13R,14R,17R)-17-[(2R,5S)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-oldelta7-Campesterol.gamma.-Ergostenol
Molecular Weight
400.370
Molecular Weight
400.7 g/mol
Molecule Formula
C28H48O
Molecular Formula
C28H48O
Molecular Formula
C28H48O
Molecular Formula
C28H48O
Num Rotatable Bonds
5
Fda Maximum Daily Dose (Fdamdd)
0.691
Quantitative Estimate Of Drug Likeness（Qed）
0.470