IngredientID 5364
(3s,6r,8s,9s,10r,13r,14s,17r)-17-[(1r,4s)-4-ethyl-1,5-dimethylhexyl]-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1h-cyclopenta[a]phenanthrene-3,6-diol
C29H50O2
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Herb: 4Ingredient: 1Target: 2Links: 6
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Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 5364
- Core Entity Id
- 9151
- Source Entity Count
- 1
- Preferred Name
- (3s,6r,8s,9s,10r,13r,14s,17r)-17-[(1r,4s)-4-ethyl-1,5-dimethylhexyl]-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1h-cyclopenta[a]phenanthrene-3,6-diol
- Name En
- Pubchem Id
- 16053313
- Smiles Canonical
- CCC(CCC(C)C1CCC2C1(CCC3C2CC(C4=CC(CCC34C)O)O)C)C(C)C
- Molecular Formula
- C29H50O2
- Molecular Weight
- 430.7170
- Inchikey
- OOUCIUZOGLWLAN-UOCAFUNOSA-N
- Inchi
- InChI=1S/C29H50O2/c1-7-20(18(2)3)9-8-19(4)23-10-11-24-22-17-27(31)26-16-21(30)12-14-29(26,6)25(22)13-15-28(23,24)5/h16,18-25,27,30-31H,7-15,17H2,1-6H3/t19-,20+,21+,22+,23-,24+,25+,27-,28-,29-/m1/s1
- Isomeric Smiles
- CC[C@@H](CC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C[C@H](C4=C[C@H](CC[C@]34C)O)O)C)C(C)C
- Cas Id
- Ob Score
- 34.3677
- Mol Logp
- 6.9956
- Num H Donors
- 2
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 6
- Drug Likeness
- 0.4460
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
(3S,6R,8S,9S,10R,13R,14S,17R)-17-[(1R,4S)-4-Ethyl-1,5-Dimethylhexyl]-10,13-Dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-Dodecahydro-1H-Cyclopenta[A]Phenanthrene-3,6-Diol
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
(3S,6R,8S,9S,10R,13R,14S,17R)-17-[(1R,4S)-4-Ethyl-1,5-Dimethylhexyl]-10,13-Dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-Dodecahydro-1H-Cyclopenta[A]Phenanthrene-3,6-Diol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
(3S,6R,8S,9S,10R,13R,14S,17R)-17-[(1R,4S)-4-ethyl-1,5-dimethylhexyl]-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,6-diol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(3S,6R,8S,9S,10R,13R,14S,17R)-17-[(1R,4S)-4-ethyl-1,5-dimethylhexyl]-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,6-diol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(3s,6r,8s,9s,10r,13r,14s,17r)-17-[(1r,4s)-4-ethyl-1,5-dimethylhexyl]-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1h-cyclopenta[a]phenanthrene-3,6-diol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(3s,6r,8s,9s,10r,13r,14s,17r)-17-[(1r,4s)-4-ethyl-1,5-dimethylhexyl]-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1h-cyclopenta[a]phenanthrene-3,6-diol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(3S,6R,8S,9S,10R,13R,14S,17R)-17-[(1R,4S)-4-ethyl-1,5-dimethyl-hexyl]-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,6-diol
Role
alias
Source
TCMBank
Preferred
No
Name
(3S,6R,8S,9S,10R,13R,14S,17R)-17-[(2R,5S)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,6-diol
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(3S,6R,8S,9S,10R,13R,14S,17R)-17-[(1R,4S)-4-ethyl-1,5-dimethyl-hexyl]-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,6-diol(3S,6R,8S,9S,10R,13R,14S,17R)-17-[(2R,5S)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,6-diol
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN009688
Tcmsp
MOL006298
Sym Map
SMIT07941
Pub Chem
16053313
Tcmbank
TCMBANKIN004409
Etcm Ingredient
(3S,6R,8S,9S,10R,13R,14S,17R)-17-[(1R,4S)-4-ethyl-1,5-dimethylhexyl]-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,6-diol
Itcmdb Generated
ITX-INGREDIENT-E2AB23056437
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C29H50O2/c1-7-20(18(2)3)9-8-19(4)23-10-11-24-22-17-27(31)26-16-21(30)12-14-29(26,6)25(22)13-15-28(23,24)5/h16,18-25,27,30-31H,7-15,17H2,1-6H3/t19-,20+,21+,22+,23-,24+,25+,27-,28-,29-/m1/s1
Mol Wt
430.7170000000002
Mol Log P
6.995600000000009
Version
v1,v2
In Ch Ikey
OOUCIUZOGLWLAN-UOCAFUNOSA-N
Ob Score
34.3676629134.36766334.368
Suppress
0
Num Hdonors
2
Drug Likeness
0.446
Num Hacceptors
2
Isomeric Smiles
CC[C@@H](CC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C[C@H](C4=C[C@H](CC[C@]34C)O)O)C)C(C)C
Molecule Weight
430.79
Canonical Smiles
CCC(CCC(C)C1CCC2C1(CCC3C2CC(C4=CC(CCC34C)O)O)C)C(C)C
Molecular Weight
430.380
Molecular Weight
430.79
Molecular Formula
C29H50O2
Molecular Formula
C29H50O2
Num Rotatable Bonds
6
Fda Maximum Daily Dose (Fdamdd)
0.679
Quantitative Estimate Of Drug Likeness（Qed）
0.446