Relationship Network
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Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 912
- Core Entity Id
- 4208
- Source Entity Count
- 1
- Preferred Name
- 24r-ethyl-cholest-4-en-3-one
- Name En
- Pubchem Id
- 15596633
- Smiles Canonical
- CCC(CCC(C)C1CCC2C1(CCC3C2CCC4=CC(=O)CCC34C)C)C(C)C
- Molecular Formula
- C29H48O
- Molecular Weight
- 412.7020
- Inchikey
- RUVUHIUYGJBLGI-DOUXTHCPSA-N
- Inchi
- InChI=1S/C29H48O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h18-21,24-27H,7-17H2,1-6H3/t20-,21?,24+,25-,26+,27+,28+,29-/m1/s1
- Isomeric Smiles
- CCC(CC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C)C(C)C
- Cas Id
- 67392-96-5
- Ob Score
- 36.0836
- Mol Logp
- 8.2330
- Num H Donors
- 0
- Num H Acceptors
- 1
- Num Rotatable Bonds
- 6
- Drug Likeness
- 0.4290
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
24-Ethylcholest-4-En-3-One
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
24-Ethylcholest-4-en-3-one
Role
preferred
Source
TCMBank
Preferred
Yes
Name
24R- Ethyl-Cholest- 4- En- 3- One
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
24r-ethyl-cholest-4-en-3-one
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
24r-ethyl-cholest-4-en-3-one
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(8S,9S,10R,13R,14S,17R)-17-[(2R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(8S,9S,10R,13R,14S,17R)-17-[(2R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
Role
alias
Source
HERB_v2
Preferred
No
Name
24-Eceo
Role
alias
Source
HERB_v2
Preferred
No
Name
24-Eceo
Role
alias
Source
itcmdb_public
Preferred
No
Name
24-Ethylcholest-4-en-3-one
Role
alias
Source
HERB_v2
Preferred
No
Name
24-Ethylcholest-4-en-3-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
CS-1100268
Role
alias
Source
HERB_v2
Preferred
No
Name
CS-1100268
Role
alias
Source
itcmdb_public
Preferred
No
Name
HY-N12996
Role
alias
Source
HERB_v2
Preferred
No
Name
HY-N12996
Role
alias
Source
itcmdb_public
Preferred
No
Name
Sitosterone
Role
alias
Source
HERB_v2
Preferred
No
Name
Sitosterone
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
24-Ethylcholest-4-En-3-One24R- Ethyl-Cholest- 4- En- 3- One(8S,9S,10R,13R,14S,17R)-17-[(2R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one24-EceoCS-1100268HY-N12996Sitosterone
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN004383HBIN004508
Tcmid
35776
Sym Map
SMIT20778
Pub Chem
15596633
Tcmbank
TCMBANKIN060694
Itcmdb Generated
ITX-INGREDIENT-1C3ABB7F4AC5
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C29H48O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h18-21,24-27H,7-17H2,1-6H3/t20-,21?,24+,25-,26+,27+,28+,29-/m1/s1
Mol Wt
412.7020000000002
Smiles
CCC(CCC(C)C1CCC2C1(CCC3C2CCC4=CC(=O)CCC34C)C)C(C)C
Mol Log P
8.233000000000008
Version
v1,v2v2
In Ch Ikey
RUVUHIUYGJBLGI-DOUXTHCPSA-N
Ob Score
36.0836116436.083612
Suppress
0
Num Hdonors
0
Drug Likeness
0.429
Num Hacceptors
1
Isomeric Smiles
CCC(CC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C)C(C)C
Molecule Weight
412.77
Canonical Smiles
CCC(CCC(C)C1CCC2C1(CCC3C2CCC4=CC(=O)CCC34C)C)C(C)C
Herb Alias Names
24-Ethylcholest-4-en-3-oneSitosterone24-Eceo(8S,9S,10R,13R,14S,17R)-17-[(2R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-oneHY-N12996CS-1100268
Molecular Weight
412.69
Molecular Formula
C29H48O
Molecular Formula
C29H48O
Num Rotatable Bonds
6