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
- 539
- Core Entity Id
- 3792
- Source Entity Count
- 1
- Preferred Name
- (23 e)-27-nor-3beta-hydroxycycloart-23-en-25-one
- Name En
- Pubchem Id
- 21626061
- Smiles Canonical
- CC(CC=CC(=O)C)C1CCC2(C1(CCC34C2CCC5C3(C4)CCC(C5(C)C)O)C)C
- Molecular Formula
- C29H46O2
- Molecular Weight
- 426.6850
- Inchikey
- WNTCMDLOMSFFPE-GXBJFGSMSA-N
- Inchi
- InChI=1S/C29H46O2/c1-19(8-7-9-20(2)30)21-12-14-27(6)23-11-10-22-25(3,4)24(31)13-15-28(22)18-29(23,28)17-16-26(21,27)5/h7,9,19,21-24,31H,8,10-18H2,1-6H3/b9-7+/t19-,21-,22+,23+,24+,26-,27+,28-,29+/m1/s1
- Isomeric Smiles
- C[C@H](C/C=C/C(=O)C)[C@H]1CC[C@@]2([C@@]1(CC[C@]34[C@H]2CC[C@@H]5[C@]3(C4)CC[C@@H](C5(C)C)O)C)C
- Cas Id
- Ob Score
- Mol Logp
- 6.9578
- Num H Donors
- 1
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.4930
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
(23 e)-27-nor-3beta-hydroxycycloart-23-en-25-one
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(23 e)-27-nor-3beta-hydroxycycloart-23-en-25-one
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(3I(2),23E)-3-Hydroxy-9,19-cyclo-27-norlanost-23-en-25-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(3I(2),23E)-3-Hydroxy-9,19-cyclo-27-norlanost-23-en-25-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
132943-49-8
Role
alias
Source
HERB_v2
Preferred
No
Name
132943-49-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL523455
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL523455
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID401202958
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID401202958
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(3I(2),23E)-3-Hydroxy-9,19-cyclo-27-norlanost-23-en-25-one132943-49-8CHEMBL523455DTXSID401202958
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN004080
Npass
NPC22133
Tcmid
15748
Pub Chem
21626061
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C29H46O2/c1-19(8-7-9-20(2)30)21-12-14-27(6)23-11-10-22-25(3,4)24(31)13-15-28(22)18-29(23,28)17-16-26(21,27)5/h7,9,19,21-24,31H,8,10-18H2,1-6H3/b9-7+/t19-,21-,22+,23+,24+,26-,27+,28-,29+/m1/s1
Mol Wt
426.6850000000002
Mol Log P
6.95780000000001
In Ch Ikey
WNTCMDLOMSFFPE-GXBJFGSMSA-N
Num Hdonors
1
Drug Likeness
0.493
Num Hacceptors
2
Isomeric Smiles
C[C@H](C/C=C/C(=O)C)[C@H]1CC[C@@]2([C@@]1(CC[C@]34[C@H]2CC[C@@H]5[C@]3(C4)CC[C@@H](C5(C)C)O)C)C
Canonical Smiles
CC(CC=CC(=O)C)C1CCC2(C1(CCC34C2CCC5C3(C4)CCC(C5(C)C)O)C)C
Herb Alias Names
CHEMBL523455DTXSID401202958132943-49-8(3I(2),23E)-3-Hydroxy-9,19-cyclo-27-norlanost-23-en-25-one
Molecular Formula
C29H46O2
Num Rotatable Bonds
4