ITCMDBv1
IngredientID 5363

Stigmast-4-ene-3beta,6beta-diol

C29H50O2

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Herb: 2Ingredient: 1Target: 2Links: 4
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
5363
Core Entity Id
9150
Source Entity Count
1
Preferred Name
Stigmast-4-ene-3beta,6beta-diol
Name En
Pubchem Id
10550610
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-NDDUEHJASA-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,4R)-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,4R)-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,4R)-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,4r)-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,4r)-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
Stigmast-4-ene-3beta,6beta-diol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Stigmast-4-ene-3beta,6beta-diol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(3S,6R,8S,9S,10R,13R,14S,17R)-17-[(1R,4R)-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,5R)-5-ethyl-6-methyl-heptan-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
Name
(3S,6R,8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-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
HERB_v2
Preferred
No
Name
(3S,6R,8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-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
itcmdb_public
Preferred
No
Name
113626-76-9
Role
alias
Source
HERB_v2
Preferred
No
Name
113626-76-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
A,6
Role
alias
Source
HERB_v2
Preferred
No
Name
A-diol
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL487767
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL487767
Role
alias
Source
HERB_v2
Preferred
No
Name
HY-N1222
Role
alias
Source
HERB_v2
Preferred
No
Name
HY-N1222
Role
alias
Source
itcmdb_public
Preferred
No
Name
Stigmast-4-ene-3
Role
alias
Source
HERB_v2
Preferred
No
Name
Stigmast-4-ene-3,6-diol
Role
alias
Source
HERB_v2
Preferred
No
Name
Stigmast-4-ene-3,6-diol
Role
alias
Source
itcmdb_public
Preferred
No
Name
Stigmast-4-ene-3,6-diol, (3beta,6beta)-
Role
alias
Source
HERB_v2
Preferred
No
Name
Stigmast-4-ene-3,6-diol, (3beta,6beta)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Stigmast-4-ene-3|A,6|A-diol
Role
alias
Source
itcmdb_public
Preferred
No
Name
stigmast-4-en-3beta,6beta-diol
Role
alias
Source
HERB_v2
Preferred
No
Name
stigmast-4-en-3beta,6beta-diol
Role
alias
Source
itcmdb_public
Preferred
No
Name
stigmast-4-ene-3beta,6beta-diol
Role
alias
Source
HERB_v2
Preferred
No
Name
stigmast-4-ene-3beta,6beta-diol
Role
alias
Source
itcmdb_public
Preferred
No

Aliases

Additional names normalized into the restored final schema.

(3S,6R,8S,9S,10R,13R,14S,17R)-17-[(1R,4R)-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(3S,6R,8S,9S,10R,13R,14S,17R)-17-[(1R,4R)-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,5R)-5-ethyl-6-methyl-heptan-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(3S,6R,8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-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-diol113626-76-9A,6A-diolCHEMBL487767HY-N1222Stigmast-4-ene-3Stigmast-4-ene-3,6-diolStigmast-4-ene-3,6-diol, (3beta,6beta)-Stigmast-4-ene-3|A,6|A-diolstigmast-4-en-3beta,6beta-diol

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN009687HBIN044852
Tcmsp
MOL011984MOL013357
Sym Map
SMIT12804SMIT14014
Pub Chem
10550610
Tcmbank
TCMBANKIN027152

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-NDDUEHJASA-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
Herb Alias Names
Stigmast-4-ene-3,6-diol113626-76-9stigmast-4-ene-3beta,6beta-diolCHEMBL487767(3S,6R,8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-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-diolStigmast-4-ene-3|A,6|A-diolStigmast-4-ene-3,6-diol, (3beta,6beta)-stigmast-4-en-3beta,6beta-diolStigmast-4-ene-3??,6??-diolHY-N1222
Molecular Weight
430.79
Molecular Formula
C29H50O2
Num Rotatable Bonds
6