ITCMDBv1
IngredientID 6360

[(4r,5r)-4,5-dihydroxy-1,1-dimethyl-5-[(2s,3r,5r,9r,10r,13r,14s,17s)-2,3,14-trihydroxy-10,13-dimethyl-6-oxo-2,3,4,5,9,11,12,15,16,17-decahydro-1h-cyclopenta[a]phenanthren-17-yl]hexyl] acetate

C29H46O8

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Herb: 1Ingredient: 1Target: 1Links: 3
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
6360
Core Entity Id
10248
Source Entity Count
1
Preferred Name
[(4r,5r)-4,5-dihydroxy-1,1-dimethyl-5-[(2s,3r,5r,9r,10r,13r,14s,17s)-2,3,14-trihydroxy-10,13-dimethyl-6-oxo-2,3,4,5,9,11,12,15,16,17-decahydro-1h-cyclopenta[a]phenanthren-17-yl]hexyl] acetate
Name En
Pubchem Id
11226211
Smiles Canonical
CC(=O)OC(C)(C)CCC(C(C)(C1CCC2(C1(CCC3C2=CC(=O)C4C3(CC(C(C4)O)O)C)C)O)O)O
Molecular Formula
C29H46O8
Molecular Weight
522.6790
Inchikey
DWHBRFSKXQCVDN-FORVDKSSSA-N
Inchi
InChI=1S/C29H46O8/c1-16(30)37-25(2,3)10-9-24(34)28(6,35)23-8-12-29(36)18-13-20(31)19-14-21(32)22(33)15-26(19,4)17(18)7-11-27(23,29)5/h13,17,19,21-24,32-36H,7-12,14-15H2,1-6H3/t17-,19-,21+,22-,23-,24+,26+,27+,28+,29+/m0/s1
Isomeric Smiles
CC(=O)OC(C)(C)CC[C@H]([C@@](C)([C@H]1CC[C@@]2([C@@]1(CC[C@H]3C2=CC(=O)[C@H]4[C@@]3(C[C@@H]([C@@H](C4)O)O)C)C)O)O)O
Cas Id
22033-96-1
Ob Score
11.0917
Mol Logp
2.4248
Num H Donors
5
Num H Acceptors
8
Num Rotatable Bonds
6
Drug Likeness
0.3350
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
[(4R,5R)-4,5-Dihydroxy-1,1-Dimethyl-5-[(2S,3R,5R,9R,10R,13R,14S,17S)-2,3,14-Trihydroxy-10,13-Dimethyl-6-Oxo-2,3,4,5,9,11,12,15,16,17-Decahydro-1H-Cyclopenta[A]Phenanthren-17-Yl]Hexyl] Acetate
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
[(4R,5R)-4,5-dihydroxy-1,1-dimethyl-5-[(2S,3R,5R,9R,10R,13R,14S,17S)-2,3,14-trihydroxy-10,13-dimethyl-6-oxo-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]hexyl] acetate
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
[(4R,5R)-4,5-dihydroxy-1,1-dimethyl-5-[(2S,3R,5R,9R,10R,13R,14S,17S)-2,3,14-trihydroxy-10,13-dimethyl-6-oxo-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]hexyl] acetate
Role
preferred
Source
TCMBank
Preferred
Yes
Name
[(4r,5r)-4,5-dihydroxy-1,1-dimethyl-5-[(2s,3r,5r,9r,10r,13r,14s,17s)-2,3,14-trihydroxy-10,13-dimethyl-6-oxo-2,3,4,5,9,11,12,15,16,17-decahydro-1h-cyclopenta[a]phenanthren-17-yl]hexyl] acetate
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
[(4r,5r)-4,5-dihydroxy-1,1-dimethyl-5-[(2s,3r,5r,9r,10r,13r,14s,17s)-2,3,14-trihydroxy-10,13-dimethyl-6-oxo-2,3,4,5,9,11,12,15,16,17-decahydro-1h-cyclopenta[a]phenanthren-17-yl]hexyl] acetate
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
((5R,6R)-5,6-dihydroxy-2-methyl-6-((2S,3R,5R,9R,10R,13R,14S,17S)-2,3,14-trihydroxy-10,13-dimethyl-6-oxo-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta(a)phenanthren-17-yl)heptan-2-yl) acetate
Role
alias
Source
HERB_v2
Preferred
No
Name
((5R,6R)-5,6-dihydroxy-2-methyl-6-((2S,3R,5R,9R,10R,13R,14S,17S)-2,3,14-trihydroxy-10,13-dimethyl-6-oxo-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta(a)phenanthren-17-yl)heptan-2-yl) acetate
Role
alias
Source
itcmdb_public
Preferred
No
Name
2,3,14,20,22-Pentahydroxy-6-oxocholest-7-en-25-yl acetate #
Role
alias
Source
itcmdb_public
Preferred
No
Name
2,3,14,20,22-Pentahydroxy-6-oxocholest-7-en-25-yl acetate #
Role
alias
Source
HERB_v2
Preferred
No
Name
20-hydroxyecdysone 25-acetate
Role
alias
Source
HERB_v2
Preferred
No
Name
20-hydroxyecdysone 25-acetate
Role
alias
Source
itcmdb_public
Preferred
No
Name
22033-96-1
Role
alias
Source
HERB_v2
Preferred
No
Name
22033-96-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
5.beta.-Cholest-7-en-6-one, 2.beta.,3.beta.,14,20,22,25-hexahydroxy-, 25-acetate, (22R)-
Role
alias
Source
HERB_v2
Preferred
No
Name
5.beta.-Cholest-7-en-6-one, 2.beta.,3.beta.,14,20,22,25-hexahydroxy-, 25-acetate, (22R)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL3793792
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL3793792
Role
alias
Source
itcmdb_public
Preferred
No
Name
Cholest-7-en-6-one, 25-(acetyloxy)-2,3,14,20,22-pentahydroxy-, (2.beta.,3.beta.,5.beta.,22R)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Cholest-7-en-6-one, 25-(acetyloxy)-2,3,14,20,22-pentahydroxy-, (2.beta.,3.beta.,5.beta.,22R)-
Role
alias
Source
HERB_v2
Preferred
No
Name
Viticosteron E
Role
alias
Source
itcmdb_public
Preferred
No
Name
Viticosteron E
Role
alias
Source
HERB_v2
Preferred
No
Name
Viticosterone E
Role
alias
Source
itcmdb_public
Preferred
No
Name
Viticosterone E
Role
alias
Source
HERB_v2
Preferred
No
Name
[(5R,6R)-5,6-dihydroxy-2-methyl-6-[(2S,3R,5R,9R,10R,13R,14S,17S)-2,3,14-trihydroxy-10,13-dimethyl-6-oxo-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]heptan-2-yl] acetate
Role
alias
Source
TCMBank
Preferred
No
Name
[(5R,6R)-5,6-dihydroxy-2-methyl-6-[(2S,3R,5R,9R,10R,13R,14S,17S)-2,3,14-trihydroxy-10,13-dimethyl-6-oxo-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]heptan-2-yl] ethanoate
Role
alias
Source
TCMBank
Preferred
No
Name
acetic acid [(4R,5R)-4,5-dihydroxy-1,1-dimethyl-5-[(2S,3R,5R,9R,10R,13R,14S,17S)-2,3,14-trihydroxy-10,13-dimethyl-6-oxo-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]hexyl] ester
Role
alias
Source
TCMBank
Preferred
No
Name
acetic acid [(4R,5R)-4,5-dihydroxy-1,1-dimethyl-5-[(2S,3R,5R,9R,10R,13R,14S,17S)-2,3,14-trihydroxy-6-keto-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]hexyl] ester
Role
alias
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

((5R,6R)-5,6-dihydroxy-2-methyl-6-((2S,3R,5R,9R,10R,13R,14S,17S)-2,3,14-trihydroxy-10,13-dimethyl-6-oxo-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta(a)phenanthren-17-yl)heptan-2-yl) acetate2,3,14,20,22-Pentahydroxy-6-oxocholest-7-en-25-yl acetate #20-hydroxyecdysone 25-acetate22033-96-15.beta.-Cholest-7-en-6-one, 2.beta.,3.beta.,14,20,22,25-hexahydroxy-, 25-acetate, (22R)-CHEMBL3793792Cholest-7-en-6-one, 25-(acetyloxy)-2,3,14,20,22-pentahydroxy-, (2.beta.,3.beta.,5.beta.,22R)-Viticosteron EViticosterone E[(5R,6R)-5,6-dihydroxy-2-methyl-6-[(2S,3R,5R,9R,10R,13R,14S,17S)-2,3,14-trihydroxy-10,13-dimethyl-6-oxo-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]heptan-2-yl] acetate[(5R,6R)-5,6-dihydroxy-2-methyl-6-[(2S,3R,5R,9R,10R,13R,14S,17S)-2,3,14-trihydroxy-10,13-dimethyl-6-oxo-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]heptan-2-yl] ethanoateacetic acid [(4R,5R)-4,5-dihydroxy-1,1-dimethyl-5-[(2S,3R,5R,9R,10R,13R,14S,17S)-2,3,14-trihydroxy-10,13-dimethyl-6-oxo-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]hexyl] esteracetic acid [(4R,5R)-4,5-dihydroxy-1,1-dimethyl-5-[(2S,3R,5R,9R,10R,13R,14S,17S)-2,3,14-trihydroxy-6-keto-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]hexyl] ester

Cross References

Trusted external identifiers retained for this final record.

Cas
22033-96-1
Herb
HBIN010866
Tcmsp
MOL007941
Sym Map
SMIT09285
Pub Chem
11226211
Tcmbank
TCMBANKIN022546
Etcm Ingredient
[(4R,5R)-4,5-dihydroxy-1,1-dimethyl-5-[(2S,3R,5R,9R,10R,13R,14S,17S)-2,3,14-trihydroxy-10,13-dimethyl-6-oxo-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]hexyl] acetate
Itcmdb Generated
ITX-INGREDIENT-515959144601

Attributes

Merged source attributes and domain-specific metadata.

Type
Other ingredients
In Ch I
InChI=1S/C29H46O8/c1-16(30)37-25(2,3)10-9-24(34)28(6,35)23-8-12-29(36)18-13-20(31)19-14-21(32)22(33)15-26(19,4)17(18)7-11-27(23,29)5/h13,17,19,21-24,32-36H,7-12,14-15H2,1-6H3/t17-,19-,21+,22-,23-,24+,26+,27+,28+,29+/m0/s1
Mol Wt
522.6790000000003
Cas Id
22033-96-1
Mol Log P
2.424800000000003
Version
v1,v2
In Ch Ikey
DWHBRFSKXQCVDN-FORVDKSSSA-N
Ob Score
11.09174811.0917481511.092
Suppress
0
Num Hdonors
5
Drug Likeness
0.335
Num Hacceptors
8
Isomeric Smiles
CC(=O)OC(C)(C)CC[C@H]([C@@](C)([C@H]1CC[C@@]2([C@@]1(CC[C@H]3C2=CC(=O)[C@H]4[C@@]3(C[C@@H]([C@@H](C4)O)O)C)C)O)O)O
Molecule Weight
522.75
Canonical Smiles
CC(=O)OC(C)(C)CCC(C(C)(C1CCC2(C1(CCC3C2=CC(=O)C4C3(CC(C(C4)O)O)C)C)O)O)O
Herb Alias Names
Viticosterone EViticosteron E5.beta.-Cholest-7-en-6-one, 2.beta.,3.beta.,14,20,22,25-hexahydroxy-, 25-acetate, (22R)-Cholest-7-en-6-one, 25-(acetyloxy)-2,3,14,20,22-pentahydroxy-, (2.beta.,3.beta.,5.beta.,22R)-((5R,6R)-5,6-dihydroxy-2-methyl-6-((2S,3R,5R,9R,10R,13R,14S,17S)-2,3,14-trihydroxy-10,13-dimethyl-6-oxo-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta(a)phenanthren-17-yl)heptan-2-yl) acetate[(5R,6R)-5,6-dihydroxy-2-methyl-6-[(2S,3R,5R,9R,10R,13R,14S,17S)-2,3,14-trihydroxy-10,13-dimethyl-6-oxo-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]heptan-2-yl] acetate22033-96-120-hydroxyecdysone 25-acetateCHEMBL37937922,3,14,20,22-Pentahydroxy-6-oxocholest-7-en-25-yl acetate #
Molecular Weight
522.320
Molecular Weight
522.67
Molecular Formula
C29H46O8
Molecular Formula
C29H46O8
Molecular Formula
C29H46O8
Num Rotatable Bonds
6
Fda Maximum Daily Dose (Fdamdd)
0.745
Quantitative Estimate Of Drug Likeness（Qed）
0.264