ITCMDBv1
IngredientID 214

22e,24r-ergosta-7,22-diene-3beta,5alpha,6beta,9alpha-tetraol

C28H46O4

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Herb: 2Ingredient: 1Links: 2
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
214
Core Entity Id
2135
Source Entity Count
1
Preferred Name
22e,24r-ergosta-7,22-diene-3beta,5alpha,6beta,9alpha-tetraol
Name En
Pubchem Id
637203
Smiles Canonical
C1([H])([H])C([H])([H])[C@](C([H])([H])[H])([C@@](O[H])(C([H])([H])C([H])([H])[C@@]([C@@]([H])([C@@]([H])(\C([H])=C([H])\[C@]([H])(C([H])([H])[H])C([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])[C@@]4([H])O[H])[C@]4(O[H])C([H])([H])[C@@]1([H])O[H]
Molecular Formula
C28H46O4
Molecular Weight
446.6720
Inchikey
NYMHFYDQBMRBMB-IUMXJWHTSA-N
Inchi
InChI=1S/C28H46O4/c1-17(2)18(3)7-8-19(4)21-9-10-22-23-15-24(30)28(32)16-20(29)11-12-26(28,6)27(23,31)14-13-25(21,22)5/h7-8,15,17-22,24,29-32H,9-14,16H2,1-6H3/b8-7+/t18-,19+,20-,21+,22-,24+,25+,26+,27+,28-/m0/s1
Isomeric Smiles
C[C@H](/C=C/[C@H](C)C(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@]3(C2=C[C@H]([C@@]4([C@@]3(CC[C@@H](C4)O)C)O)O)O)C
Cas Id
Ob Score
Mol Logp
4.6113
Num H Donors
4
Num H Acceptors
4
Num Rotatable Bonds
4
Drug Likeness
0.4750
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
22E,24R-Ergosta-7,22-diene-3beta,5alpha,6beta,9alpha,tetraol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
22e,24r-ergosta-7,22-diene-3beta,5alpha,6beta,9alpha-tetraol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
22e,24r-ergosta-7,22-diene-3beta,5alpha,6beta,9alpha-tetraol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
多汁乳菇
Role
TCM_name
Source
TCMBank
Preferred
No
Name
DUO ZHI RU GU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Juicy Milk-mushroom
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(22E,24R)-ergosta-7,22-diene-3beta,5alpha,6beta,9alpha-tetrol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(22E,24R)-ergosta-7,22-diene-3beta,5alpha,6beta,9alpha-tetrol
Role
alias
Source
HERB_v2
Preferred
No
Name
(3S,5R,6R,9R,10R,13R,14R,17R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,6,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,5,6,9-tetrol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(3S,5R,6R,9R,10R,13R,14R,17R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,6,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,5,6,9-tetrol
Role
alias
Source
HERB_v2
Preferred
No
Name
88191-06-4
Role
alias
Source
HERB_v2
Preferred
No
Name
88191-06-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
9-hydroxycerevisterol
Role
alias
Source
itcmdb_public
Preferred
No
Name
9-hydroxycerevisterol
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:68694
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:68694
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID40348418
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID40348418
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC785950
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC785950
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL10507022
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL10507022
Role
alias
Source
itcmdb_public
Preferred
No

Aliases

Additional names normalized into the restored final schema.

22E,24R-Ergosta-7,22-diene-3beta,5alpha,6beta,9alpha,tetraol多汁乳菇DUO ZHI RU GUJuicy Milk-mushroom(22E,24R)-ergosta-7,22-diene-3beta,5alpha,6beta,9alpha-tetrol(3S,5R,6R,9R,10R,13R,14R,17R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,6,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,5,6,9-tetrol88191-06-49-hydroxycerevisterolCHEBI:68694DTXSID40348418NSC785950SCHEMBL10507022

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN003719
Npass
NPC301479
Tcmid
257757244
Pub Chem
637203
Tcmbank
TCMBANKIN008702
Itcmdb Generated
ITX-INGREDIENT-D85203EE065C

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C28H46O4/c1-17(2)18(3)7-8-19(4)21-9-10-22-23-15-24(30)28(32)16-20(29)11-12-26(28,6)27(23,31)14-13-25(21,22)5/h7-8,15,17-22,24,29-32H,9-14,16H2,1-6H3/b8-7+/t18-,19+,20-,21+,22-,24+,25+,26+,27+,28-/m0/s1
Mol Wt
446.6720000000002
Smiles
C1([H])([H])C([H])([H])[C@](C([H])([H])[H])([C@@](O[H])(C([H])([H])C([H])([H])[C@@]([C@@]([H])([C@@]([H])(\C([H])=C([H])\[C@]([H])(C([H])([H])[H])C([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])[C@@]4([H])O[H])[C@]4(O[H])C([H])([H])[C@@]1([H])O[H]
Mol Log P
4.611300000000007
In Ch Ikey
NYMHFYDQBMRBMB-IUMXJWHTSA-N
Tcm Name
多汁乳菇
Tcm Name2
DUO ZHI RU GU
Mol2 Path
/TCM_database/2003_3d_all/2833.mol2
Reference
752
Num Hdonors
4
Tcm Name En
Juicy Milk-mushroom
Drug Likeness
0.475
Num Hacceptors
4
Isomeric Smiles
C[C@H](/C=C/[C@H](C)C(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@]3(C2=C[C@H]([C@@]4([C@@]3(CC[C@@H](C4)O)C)O)O)O)C
Canonical Smiles
CC(C)C(C)C=CC(C)C1CCC2C1(CCC3(C2=CC(C4(C3(CCC(C4)O)C)O)O)O)C
Herb Alias Names
9-hydroxycerevisterol88191-06-4(22E,24R)-ergosta-7,22-diene-3beta,5alpha,6beta,9alpha-tetrol(3S,5R,6R,9R,10R,13R,14R,17R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,6,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,5,6,9-tetrolSCHEMBL10507022CHEBI:68694DTXSID40348418NSC785950NSC-785950
Molecular Formula
C28H46O4
Molecular Formula
C28H46O4
Num Rotatable Bonds
4