ITCMDBv1
IngredientID 2762

(2s,3r,5r,9r,10r,11r,13r,14s,17s)-2,3,11,14-tetrahydroxy-10,13-dimethyl-17-[(1r,2r)-1,2,5-trihydroxy-1,5-dimethylhexyl]-2,3,4,5,9,11,12,15,16,17-decahydro-1h-cyclopenta[a]phenanthren-6-one

C27H44O8

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

Scalar fields from the final ingredient record.

Ingredient Id
2762
Core Entity Id
6258
Source Entity Count
1
Preferred Name
(2s,3r,5r,9r,10r,11r,13r,14s,17s)-2,3,11,14-tetrahydroxy-10,13-dimethyl-17-[(1r,2r)-1,2,5-trihydroxy-1,5-dimethylhexyl]-2,3,4,5,9,11,12,15,16,17-decahydro-1h-cyclopenta[a]phenanthren-6-one
Name En
Pubchem Id
14376672
Smiles Canonical
CC12CC(C3C(=CC(=O)C4C3(CC(C(C4)O)O)C)C1(CCC2C(C)(C(CCC(C)(C)O)O)O)O)O
Molecular Formula
C27H44O8
Molecular Weight
496.6410
Inchikey
WSBAGDDNVWTLOM-XHZKDPLLSA-N
Inchi
InChI=1S/C27H44O8/c1-23(2,33)8-7-21(32)26(5,34)20-6-9-27(35)15-11-16(28)14-10-17(29)18(30)12-24(14,3)22(15)19(31)13-25(20,27)4/h11,14,17-22,29-35H,6-10,12-13H2,1-5H3/t14-,17+,18-,19+,20-,21+,22+,24-,25+,26+,27+/m0/s1
Isomeric Smiles
C[C@]12C[C@H]([C@H]3C(=CC(=O)[C@H]4[C@@]3(C[C@@H]([C@@H](C4)O)O)C)[C@@]1(CC[C@@H]2[C@](C)([C@@H](CCC(C)(C)O)O)O)O)O
Cas Id
41451-87-0
Ob Score
26.7085
Mol Logp
0.8248
Num H Donors
7
Num H Acceptors
8
Num Rotatable Bonds
5
Drug Likeness
0.2950
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
(2S,3R,5R,9R,10R,11R,13R,14S,17S)-2,3,11,14-Tetrahydroxy-10,13-Dimethyl-17-[(1R,2R)-1,2,5-Trihydroxy-1,5-Dimethylhexyl]-2,3,4,5,9,11,12,15,16,17-Decahydro-1H-Cyclopenta[A]Phenanthren-6-One
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
(2S,3R,5R,9R,10R,11R,13R,14S,17S)-2,3,11,14-tetrahydroxy-10,13-dimethyl-17-[(1R,2R)-1,2,5-trihydroxy-1,5-dimethylhexyl]-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(2s,3r,5r,9r,10r,11r,13r,14s,17s)-2,3,11,14-tetrahydroxy-10,13-dimethyl-17-[(1r,2r)-1,2,5-trihydroxy-1,5-dimethylhexyl]-2,3,4,5,9,11,12,15,16,17-decahydro-1h-cyclopenta[a]phenanthren-6-one
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(2s,3r,5r,9r,10r,11r,13r,14s,17s)-2,3,11,14-tetrahydroxy-10,13-dimethyl-17-[(1r,2r)-1,2,5-trihydroxy-1,5-dimethylhexyl]-2,3,4,5,9,11,12,15,16,17-decahydro-1h-cyclopenta[a]phenanthren-6-one
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(2.BETA.,3.BETA.,5.BETA.,11.ALPHA.,22R)-2,3,11,14,20,22,25-HEPTAHYDROXYCHOLEST-7-EN-6-ONE
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2S,3R,5R,9R,10R,11R,13R,14S,17S)-2,3,11,14-tetrahydroxy-10,13-dimethyl-17-[(1R,2R)-1,2,5-trihydroxy-1,5-dimethyl-hexyl]-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one
Role
alias
Source
TCMBank
Preferred
No
Name
(2S,3R,5R,9R,10R,11R,13R,14S,17S)-2,3,11,14-tetrahydroxy-10,13-dimethyl-17-[(2R,3R)-2,3,6-trihydroxy-6-methyl-heptan-2-yl]-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one
Role
alias
Source
TCMBank
Preferred
No
Name
(2S,3R,5R,9R,10R,11R,13R,14S,17S)-2,3,11,14-tetrahydroxy-10,13-dimethyl-17-[(2R,3R)-2,3,6-trihydroxy-6-methylheptan-2-yl]-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2S,3R,5R,9R,10R,11R,13R,14S,17S)-2,3,11,14-tetrahydroxy-10,13-dimethyl-17-[(2R,3R)-2,3,6-trihydroxy-6-methylheptan-2-yl]-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(2beta,3beta,5beta,11alpha,22R)-2,3,11,14,20,22,25-Heptahydroxycholest-7-en-6-one
Role
alias
Source
HERB_v2
Preferred
No
Name
11,20-dihydroxyecdysone
Role
alias
Source
HERB_v2
Preferred
No
Name
11,20-dihydroxyecdysone
Role
alias
Source
itcmdb_public
Preferred
No
Name
2,3,11,14,20,22,25-Heptahydroxycholestenone
Role
alias
Source
HERB_v2
Preferred
No
Name
2,3,11,14,20,22,25-Heptahydroxycholestenone
Role
alias
Source
itcmdb_public
Preferred
No
Name
41451-87-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
41451-87-0
Role
alias
Source
HERB_v2
Preferred
No
Name
53E6Z3F8ZG
Role
alias
Source
HERB_v2
Preferred
No
Name
53E6Z3F8ZG
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHOLEST-7-EN-6-ONE, 2,3,11,14,20,22,25-HEPTAHYDROXY-, (2.BETA.,3.BETA.,5.BETA.,11.ALPHA.,22R)-
Role
alias
Source
HERB_v2
Preferred
No
Name
CHOLEST-7-EN-6-ONE, 2,3,11,14,20,22,25-HEPTAHYDROXY-, (2.BETA.,3.BETA.,5.BETA.,11.ALPHA.,22R)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Turkesterone
Role
alias
Source
itcmdb_public
Preferred
No
Name
Turkesterone
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-53E6Z3F8ZG
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-53E6Z3F8ZG
Role
alias
Source
itcmdb_public
Preferred
No

Aliases

Additional names normalized into the restored final schema.

(2.BETA.,3.BETA.,5.BETA.,11.ALPHA.,22R)-2,3,11,14,20,22,25-HEPTAHYDROXYCHOLEST-7-EN-6-ONE(2S,3R,5R,9R,10R,11R,13R,14S,17S)-2,3,11,14-tetrahydroxy-10,13-dimethyl-17-[(1R,2R)-1,2,5-trihydroxy-1,5-dimethyl-hexyl]-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one(2S,3R,5R,9R,10R,11R,13R,14S,17S)-2,3,11,14-tetrahydroxy-10,13-dimethyl-17-[(2R,3R)-2,3,6-trihydroxy-6-methyl-heptan-2-yl]-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one(2S,3R,5R,9R,10R,11R,13R,14S,17S)-2,3,11,14-tetrahydroxy-10,13-dimethyl-17-[(2R,3R)-2,3,6-trihydroxy-6-methylheptan-2-yl]-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one(2beta,3beta,5beta,11alpha,22R)-2,3,11,14,20,22,25-Heptahydroxycholest-7-en-6-one11,20-dihydroxyecdysone2,3,11,14,20,22,25-Heptahydroxycholestenone41451-87-053E6Z3F8ZGCHOLEST-7-EN-6-ONE, 2,3,11,14,20,22,25-HEPTAHYDROXY-, (2.BETA.,3.BETA.,5.BETA.,11.ALPHA.,22R)-TurkesteroneUNII-53E6Z3F8ZG

Cross References

Trusted external identifiers retained for this final record.

Cas
41451-87-0
Herb
HBIN006682
Npass
NPC11710
Tcmsp
MOL007938
Sym Map
SMIT09282
Pub Chem
14376672
Tcmbank
TCMBANKIN021282

Attributes

Merged source attributes and domain-specific metadata.

Type
Other ingredients
In Ch I
InChI=1S/C27H44O8/c1-23(2,33)8-7-21(32)26(5,34)20-6-9-27(35)15-11-16(28)14-10-17(29)18(30)12-24(14,3)22(15)19(31)13-25(20,27)4/h11,14,17-22,29-35H,6-10,12-13H2,1-5H3/t14-,17+,18-,19+,20-,21+,22+,24-,25+,26+,27+/m0/s1
Mol Wt
496.6410000000003
Cas Id
41451-87-0
Mol Log P
0.8248000000000002
Version
v1,v2
In Ch Ikey
WSBAGDDNVWTLOM-XHZKDPLLSA-N
Ob Score
26.7085308826.70853126.709
Suppress
0
Num Hdonors
7
Drug Likeness
0.295
Num Hacceptors
8
Isomeric Smiles
C[C@]12C[C@H]([C@H]3C(=CC(=O)[C@H]4[C@@]3(C[C@@H]([C@@H](C4)O)O)C)[C@@]1(CC[C@@H]2[C@](C)([C@@H](CCC(C)(C)O)O)O)O)O
Molecule Weight
496.71
Canonical Smiles
CC12CC(C3C(=CC(=O)C4C3(CC(C(C4)O)O)C)C1(CCC2C(C)(C(CCC(C)(C)O)O)O)O)O
Herb Alias Names
Turkesterone41451-87-0UNII-53E6Z3F8ZG53E6Z3F8ZG(2S,3R,5R,9R,10R,11R,13R,14S,17S)-2,3,11,14-tetrahydroxy-10,13-dimethyl-17-[(2R,3R)-2,3,6-trihydroxy-6-methylheptan-2-yl]-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one2,3,11,14,20,22,25-Heptahydroxycholestenone(2beta,3beta,5beta,11alpha,22R)-2,3,11,14,20,22,25-Heptahydroxycholest-7-en-6-one(2.BETA.,3.BETA.,5.BETA.,11.ALPHA.,22R)-2,3,11,14,20,22,25-HEPTAHYDROXYCHOLEST-7-EN-6-ONECHOLEST-7-EN-6-ONE, 2,3,11,14,20,22,25-HEPTAHYDROXY-, (2.BETA.,3.BETA.,5.BETA.,11.ALPHA.,22R)-11,20-dihydroxyecdysone
Molecular Weight
496.63
Molecular Formula
C27H44O8
Molecular Formula
C27H44O8
Num Rotatable Bonds
5