ITCMDBv1
IngredientID 3980

3beta,5alpha,9alpha,14beta-tetrahydroxy-(22e)-ergosta-7,22-dien-6-one

C28H44O5

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Herb: 1Ingredient: 1Links: 1
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
3980
Core Entity Id
7611
Source Entity Count
1
Preferred Name
3beta,5alpha,9alpha,14beta-tetrahydroxy-(22e)-ergosta-7,22-dien-6-one
Name En
Pubchem Id
10575956
Smiles Canonical
CC(C)C(C)C=CC(C)C1CCC2(C1(CCC3(C2=CC(=O)C4(C3(CCC(C4)O)C)O)O)C)O
Molecular Formula
C28H44O5
Molecular Weight
460.6550
Inchikey
RLODFSODJNFIMP-STGSRIEASA-N
Inchi
InChI=1S/C28H44O5/c1-17(2)18(3)7-8-19(4)21-10-12-26(31)22-15-23(30)28(33)16-20(29)9-11-25(28,6)27(22,32)14-13-24(21,26)5/h7-8,15,17-21,29,31-33H,9-14,16H2,1-6H3/b8-7+/t18-,19+,20-,21+,24+,25+,26+,27+,28-/m0/s1
Isomeric Smiles
C[C@H](/C=C/[C@H](C)C(C)C)[C@H]1CC[C@@]2([C@@]1(CC[C@]3(C2=CC(=O)[C@@]4([C@@]3(CC[C@@H](C4)O)C)O)O)C)O
Cas Id
Ob Score
Mol Logp
3.9344
Num H Donors
4
Num H Acceptors
5
Num Rotatable Bonds
4
Drug Likeness
0.4770
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
3beta,5alpha,9alpha,14beta-tetrahydroxy-(22e)-ergosta-7,22-dien-6-one
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
3beta,5alpha,9alpha,14beta-tetrahydroxy-(22e)-ergosta-7,22-dien-6-one
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
211486-14-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
211486-14-5
Role
alias
Source
HERB_v2
Preferred
No
Name
3I(2),5I+/-,9I+/-,14I+/--Tetrahydroxy(22E,24R)-ergosta-7,22-dien-6-one
Role
alias
Source
HERB_v2
Preferred
No
Name
3I(2),5I+/-,9I+/-,14I+/--Tetrahydroxy(22E,24R)-ergosta-7,22-dien-6-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL3593352
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL3593352
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID901192265
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID901192265
Role
alias
Source
itcmdb_public
Preferred
No

Aliases

Additional names normalized into the restored final schema.

211486-14-53I(2),5I+/-,9I+/-,14I+/--Tetrahydroxy(22E,24R)-ergosta-7,22-dien-6-oneCHEMBL3593352DTXSID901192265

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN008091
Npass
NPC257353
Tcmid
21090
Pub Chem
10575956

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C28H44O5/c1-17(2)18(3)7-8-19(4)21-10-12-26(31)22-15-23(30)28(33)16-20(29)9-11-25(28,6)27(22,32)14-13-24(21,26)5/h7-8,15,17-21,29,31-33H,9-14,16H2,1-6H3/b8-7+/t18-,19+,20-,21+,24+,25+,26+,27+,28-/m0/s1
Mol Wt
460.6550000000002
Mol Log P
3.934400000000004
In Ch Ikey
RLODFSODJNFIMP-STGSRIEASA-N
Num Hdonors
4
Drug Likeness
0.477
Num Hacceptors
5
Isomeric Smiles
C[C@H](/C=C/[C@H](C)C(C)C)[C@H]1CC[C@@]2([C@@]1(CC[C@]3(C2=CC(=O)[C@@]4([C@@]3(CC[C@@H](C4)O)C)O)O)C)O
Canonical Smiles
CC(C)C(C)C=CC(C)C1CCC2(C1(CCC3(C2=CC(=O)C4(C3(CCC(C4)O)C)O)O)C)O
Herb Alias Names
CHEMBL3593352DTXSID901192265211486-14-53I(2),5I+/-,9I+/-,14I+/--Tetrahydroxy(22E,24R)-ergosta-7,22-dien-6-one
Molecular Formula
C28H44O5
Num Rotatable Bonds
4