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
- 1375
- Core Entity Id
- 4721
- Source Entity Count
- 1
- Preferred Name
- 27-nor-3beta-hydroxy-25-oxocycloartane
- Name En
- Pubchem Id
- 101718404
- Smiles Canonical
- CC(CCCC(=O)C)C1CCC2(C1(CCC34C2CCC5C3(C4)CCC(C5(C)C)O)C)C
- Molecular Formula
- C29H48O2
- Molecular Weight
- 428.7010
- Inchikey
- XFJFYLMAPYDWJR-LFUUKBCJSA-N
- Inchi
- InChI=1S/C29H48O2/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/h19,21-24,31H,7-18H2,1-6H3/t19-,21-,22+,23+,24+,26-,27+,28-,29+/m1/s1
- Isomeric Smiles
- C[C@H](CCCC(=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
- 7.1818
- Num H Donors
- 1
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 5
- Drug Likeness
- 0.5030
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
27-nor-3beta-hydroxy-25-oxocycloartane
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
27-nor-3beta-hydroxy-25-oxocycloartane
Role
preferred
Source
itcmdb_public
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN005035
Tcmid
15750
Pub Chem
101718404
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C29H48O2/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/h19,21-24,31H,7-18H2,1-6H3/t19-,21-,22+,23+,24+,26-,27+,28-,29+/m1/s1
Mol Wt
428.7010000000002
Mol Log P
7.18180000000001
In Ch Ikey
XFJFYLMAPYDWJR-LFUUKBCJSA-N
Num Hdonors
1
Drug Likeness
0.503
Num Hacceptors
2
Isomeric Smiles
C[C@H](CCCC(=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(CCCC(=O)C)C1CCC2(C1(CCC34C2CCC5C3(C4)CCC(C5(C)C)O)C)C
Molecular Formula
C29H48O2
Num Rotatable Bonds
5