IngredientID 1484
2alpha,25-dimethylmelianodiol-[(21r,23r)-epoxy-24-hydroxy-21alpha,25-methoxy]tirucalla-7-en-3-one
C31H50O5
Relationship Network
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Herb: 1Ingredient: 1Links: 1
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Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 1484
- Core Entity Id
- 4839
- Source Entity Count
- 1
- Preferred Name
- 2alpha,25-dimethylmelianodiol-[(21r,23r)-epoxy-24-hydroxy-21alpha,25-methoxy]tirucalla-7-en-3-one
- Name En
- Pubchem Id
- 23658828
- Smiles Canonical
- CC1(C2CC=C3C(C2(CCC1=O)C)CCC4(C3(CCC4C5CC(OC5OC)C(C(C)(C)O)O)C)C)C
- Molecular Formula
- C31H50O5
- Molecular Weight
- 502.7360
- Inchikey
- NYUZBOBAGWNMHW-ISTYNNMRSA-N
- Inchi
- InChI=1S/C31H50O5/c1-27(2)23-10-9-21-20(29(23,5)14-13-24(27)32)12-16-30(6)19(11-15-31(21,30)7)18-17-22(36-26(18)35-8)25(33)28(3,4)34/h9,18-20,22-23,25-26,33-34H,10-17H2,1-8H3/t18-,19-,20-,22+,23-,25?,26+,29+,30-,31+/m0/s1
- Isomeric Smiles
- C[C@@]12CC[C@H]3C(=CC[C@@H]4[C@@]3(CCC(=O)C4(C)C)C)[C@]1(CC[C@H]2[C@@H]5C[C@@H](O[C@H]5OC)C(C(C)(C)O)O)C
- Cas Id
- Ob Score
- Mol Logp
- 5.6701
- Num H Donors
- 2
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.4850
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
2alpha,25-dimethylmelianodiol-[(21r,23r)-epoxy-24-hydroxy-21alpha,25-methoxy]tirucalla-7-en-3-one
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
2alpha,25-dimethylmelianodiol-[(21r,23r)-epoxy-24-hydroxy-21alpha,25-methoxy]tirucalla-7-en-3-one
Role
preferred
Source
HERB_v2
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN005160
Tcmid
42691
Pub Chem
23658828
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C31H50O5/c1-27(2)23-10-9-21-20(29(23,5)14-13-24(27)32)12-16-30(6)19(11-15-31(21,30)7)18-17-22(36-26(18)35-8)25(33)28(3,4)34/h9,18-20,22-23,25-26,33-34H,10-17H2,1-8H3/t18-,19-,20-,22+,23-,25?,26+,29+,30-,31+/m0/s1
Mol Wt
502.7360000000003
Mol Log P
5.670100000000008
In Ch Ikey
NYUZBOBAGWNMHW-ISTYNNMRSA-N
Num Hdonors
2
Drug Likeness
0.485
Num Hacceptors
5
Isomeric Smiles
C[C@@]12CC[C@H]3C(=CC[C@@H]4[C@@]3(CCC(=O)C4(C)C)C)[C@]1(CC[C@H]2[C@@H]5C[C@@H](O[C@H]5OC)C(C(C)(C)O)O)C
Canonical Smiles
CC1(C2CC=C3C(C2(CCC1=O)C)CCC4(C3(CCC4C5CC(OC5OC)C(C(C)(C)O)O)C)C)C
Molecular Formula
C31H50O5
Num Rotatable Bonds
4