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
- 39012
- Core Entity Id
- 69775
- Source Entity Count
- 1
- Preferred Name
- 17beta-hydroxy-3,11,16-trioxo-28-norolean-12-ene
- Name En
- Pubchem Id
- 91221309
- Smiles Canonical
- CC1(CCC2(C(C1)C3=CC(=O)C4C5(CCC(=O)C(C5CCC4(C3(CC2=O)C)C)(C)C)C)O)C
- Molecular Formula
- C29H42O4
- Molecular Weight
- 454.6510
- Inchikey
- COXCEEUUDNDLLZ-UZMXJUMPSA-N
- Inchi
- InChI=1S/C29H42O4/c1-24(2)12-13-29(33)18(15-24)17-14-19(30)23-26(5)10-9-21(31)25(3,4)20(26)8-11-27(23,6)28(17,7)16-22(29)32/h14,18,20,23,33H,8-13,15-16H2,1-7H3/t18-,20?,23-,26+,27-,28-,29-/m1/s1
- Isomeric Smiles
- C[C@]12CCC(=O)C(C1CC[C@@]3([C@@H]2C(=O)C=C4[C@]3(CC(=O)[C@@]5([C@@H]4CC(CC5)(C)C)O)C)C)(C)C
- Cas Id
- Ob Score
- Mol Logp
- 5.4599
- Num H Donors
- 1
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.5280
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
17beta-hydroxy-3,11,16-trioxo-28-norolean-12-ene
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
17beta-hydroxy-3,11,16-trioxo-28-norolean-12-ene
Role
preferred
Source
itcmdb_public
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN001995
Tcmid
10812
Pub Chem
91221309
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C29H42O4/c1-24(2)12-13-29(33)18(15-24)17-14-19(30)23-26(5)10-9-21(31)25(3,4)20(26)8-11-27(23,6)28(17,7)16-22(29)32/h14,18,20,23,33H,8-13,15-16H2,1-7H3/t18-,20?,23-,26+,27-,28-,29-/m1/s1
Mol Wt
454.6510000000003
Mol Log P
5.459900000000006
In Ch Ikey
COXCEEUUDNDLLZ-UZMXJUMPSA-N
Num Hdonors
1
Drug Likeness
0.528
Num Hacceptors
4
Isomeric Smiles
C[C@]12CCC(=O)C(C1CC[C@@]3([C@@H]2C(=O)C=C4[C@]3(CC(=O)[C@@]5([C@@H]4CC(CC5)(C)C)O)C)C)(C)C
Canonical Smiles
CC1(CCC2(C(C1)C3=CC(=O)C4C5(CCC(=O)C(C5CCC4(C3(CC2=O)C)C)(C)C)C)O)C
Molecular Formula
C29H42O4
Num Rotatable Bonds
0