ITCMDBv1
IngredientID 40163

(20s,22r)-4beta,5beta,6alpha,27-tetrahydroxy-1-oxo-witha-2,24-dienolide

C28H40O7

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Herb: 1Ingredient: 1Target: 1Links: 2
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
40163
Core Entity Id
80811
Source Entity Count
1
Preferred Name
(20s,22r)-4beta,5beta,6alpha,27-tetrahydroxy-1-oxo-witha-2,24-dienolide
Name En
Pubchem Id
70684083
Smiles Canonical
CC1=C(C(=O)OC(C1)C(C)C2CCC3C2(CCC4C3CC(C5(C4(C(=O)C=CC5O)C)O)O)C)CO
Molecular Formula
C28H40O7
Molecular Weight
488.6210
Inchikey
MYGPMUHRIQQNSB-DAKZBPTQSA-N
Inchi
InChI=1S/C28H40O7/c1-14-11-21(35-25(33)17(14)13-29)15(2)18-5-6-19-16-12-24(32)28(34)23(31)8-7-22(30)27(28,4)20(16)9-10-26(18,19)3/h7-8,15-16,18-21,23-24,29,31-32,34H,5-6,9-13H2,1-4H3/t15-,16-,18+,19-,20-,21+,23-,24-,26+,27-,28+/m0/s1
Isomeric Smiles
CC1=C(C(=O)O[C@H](C1)[C@@H](C)[C@H]2CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3C[C@@H]([C@]5([C@@]4(C(=O)C=C[C@@H]5O)C)O)O)C)CO
Cas Id
Ob Score
Mol Logp
2.3073
Num H Donors
4
Num H Acceptors
7
Num Rotatable Bonds
3
Drug Likeness
0.4500
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
(20s,22r)-4beta,5beta,6alpha,27-tetrahydroxy-1-oxo-witha-2,24-dienolide
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(20s,22r)-4beta,5beta,6alpha,27-tetrahydroxy-1-oxo-witha-2,24-dienolide
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(2R)-5-(hydroxymethyl)-4-methyl-2-[(1S)-1-[(4S,5S,6S,8S,9S,10R,13S,14S,17R)-4,5,6-trihydroxy-10,13-dimethyl-1-oxo-6,7,8,9,11,12,14,15,16,17-decahydro-4H-cyclopenta[a]phenanthren-17-yl]ethyl]-2,3-dihydropyran-6-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(2R)-5-(hydroxymethyl)-4-methyl-2-[(1S)-1-[(4S,5S,6S,8S,9S,10R,13S,14S,17R)-4,5,6-trihydroxy-10,13-dimethyl-1-oxo-6,7,8,9,11,12,14,15,16,17-decahydro-4H-cyclopenta[a]phenanthren-17-yl]ethyl]-2,3-dihydropyran-6-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
173614-88-5
Role
alias
Source
HERB_v2
Preferred
No
Name
173614-88-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
2,3-Dehydrosomnifericin
Role
alias
Source
HERB_v2
Preferred
No
Name
2,3-Dehydrosomnifericin
Role
alias
Source
itcmdb_public
Preferred
No
Name
2,3-Didehydrosomnifericin
Role
alias
Source
HERB_v2
Preferred
No
Name
2,3-Didehydrosomnifericin
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS040760195
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS040760195
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL2047416
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL2047416
Role
alias
Source
itcmdb_public
Preferred
No
Name
CS-0032278
Role
alias
Source
HERB_v2
Preferred
No
Name
CS-0032278
Role
alias
Source
itcmdb_public
Preferred
No
Name
DA-49254
Role
alias
Source
HERB_v2
Preferred
No
Name
DA-49254
Role
alias
Source
itcmdb_public
Preferred
No
Name
FS-7447
Role
alias
Source
HERB_v2
Preferred
No
Name
FS-7447
Role
alias
Source
itcmdb_public
Preferred
No
Name
HY-N5069
Role
alias
Source
HERB_v2
Preferred
No
Name
HY-N5069
Role
alias
Source
itcmdb_public
Preferred
No

Aliases

Additional names normalized into the restored final schema.

(2R)-5-(hydroxymethyl)-4-methyl-2-[(1S)-1-[(4S,5S,6S,8S,9S,10R,13S,14S,17R)-4,5,6-trihydroxy-10,13-dimethyl-1-oxo-6,7,8,9,11,12,14,15,16,17-decahydro-4H-cyclopenta[a]phenanthren-17-yl]ethyl]-2,3-dihydropyran-6-one173614-88-52,3-Dehydrosomnifericin2,3-DidehydrosomnifericinAKOS040760195CHEMBL2047416CS-0032278DA-49254FS-7447HY-N5069

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN003476
Npass
NPC67259
Tcmid
21132
Pub Chem
70684083

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C28H40O7/c1-14-11-21(35-25(33)17(14)13-29)15(2)18-5-6-19-16-12-24(32)28(34)23(31)8-7-22(30)27(28,4)20(16)9-10-26(18,19)3/h7-8,15-16,18-21,23-24,29,31-32,34H,5-6,9-13H2,1-4H3/t15-,16-,18+,19-,20-,21+,23-,24-,26+,27-,28+/m0/s1
Mol Wt
488.6210000000002
Mol Log P
2.307300000000002
In Ch Ikey
MYGPMUHRIQQNSB-DAKZBPTQSA-N
Num Hdonors
4
Drug Likeness
0.45
Num Hacceptors
7
Isomeric Smiles
CC1=C(C(=O)O[C@H](C1)[C@@H](C)[C@H]2CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3C[C@@H]([C@]5([C@@]4(C(=O)C=C[C@@H]5O)C)O)O)C)CO
Canonical Smiles
CC1=C(C(=O)OC(C1)C(C)C2CCC3C2(CCC4C3CC(C5(C4(C(=O)C=CC5O)C)O)O)C)CO
Herb Alias Names
2,3-Didehydrosomnifericin173614-88-5(2R)-5-(hydroxymethyl)-4-methyl-2-[(1S)-1-[(4S,5S,6S,8S,9S,10R,13S,14S,17R)-4,5,6-trihydroxy-10,13-dimethyl-1-oxo-6,7,8,9,11,12,14,15,16,17-decahydro-4H-cyclopenta[a]phenanthren-17-yl]ethyl]-2,3-dihydropyran-6-one2,3-DehydrosomnifericinCHEMBL2047416HY-N5069AKOS040760195FS-7447DA-49254CS-0032278
Molecular Formula
C28H40O7
Num Rotatable Bonds
3