Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 33979
- Core Entity Id
- 40965
- Source Entity Count
- 1
- Preferred Name
- Stigmast-4-en-6beta-ol-3-one
- Name En
- Pubchem Id
- 14769504
- Smiles Canonical
- CCC(CCC(C)C1CCC2C1(CCC3C2CC(C4=CC(=O)CCC34C)O)C)C(C)C
- Molecular Formula
- C29H48O2
- Molecular Weight
- 428.7010
- Inchikey
- IWNCBADONFSAAW-UHFFFAOYSA-N
- Inchi
- InChI=1S/C29H48O2/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/h16,18-20,22-25,27,31H,7-15,17H2,1-6H3
- Isomeric Smiles
- CCC(CCC(C)C1CCC2C1(CCC3C2CC(C4=CC(=O)CCC34C)O)C)C(C)C
- Cas Id
- Ob Score
- Mol Logp
- 7.2038
- Num H Donors
- 1
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 6
- Drug Likeness
- 0.4850
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Stigmast-4-en-6beta-ol-3-one
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Stigmast-4-en-6beta-ol-3-one
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(6beta,24R)-6-Hydroxystigmast-4-en-3-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(6beta,24R)-6-Hydroxystigmast-4-en-3-one
Role
alias
Source
HERB_v2
Preferred
No
Name
17-(5-ethyl-6-methylheptan-2-yl)-6-hydroxy-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
17-(5-ethyl-6-methylheptan-2-yl)-6-hydroxy-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
36450-02-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
36450-02-9
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS032948491
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS032948491
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:192029
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:192029
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(6beta,24R)-6-Hydroxystigmast-4-en-3-one17-(5-ethyl-6-methylheptan-2-yl)-6-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one36450-02-9AKOS032948491CHEBI:192029
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN044847
Tcmid
39999
Pub Chem
14769504
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C29H48O2/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/h16,18-20,22-25,27,31H,7-15,17H2,1-6H3
Mol Wt
428.7010000000002
Mol Log P
7.203800000000009
In Ch Ikey
IWNCBADONFSAAW-UHFFFAOYSA-N
Num Hdonors
1
Drug Likeness
0.485
Num Hacceptors
2
Isomeric Smiles
CCC(CCC(C)C1CCC2C1(CCC3C2CC(C4=CC(=O)CCC34C)O)C)C(C)C
Canonical Smiles
CCC(CCC(C)C1CCC2C1(CCC3C2CC(C4=CC(=O)CCC34C)O)C)C(C)C
Herb Alias Names
(6beta,24R)-6-Hydroxystigmast-4-en-3-one17-(5-ethyl-6-methylheptan-2-yl)-6-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one36450-02-9CHEBI:192029AKOS032948491
Molecular Formula
C29H48O2
Num Rotatable Bonds
6