IngredientID 5626
4,5-dihydro-5'alpha-hydroxy-4'alpha-methoxy-6alpha,12alpha-dehydro-alpha-toxicarol
C24H24O9
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
- 5626
- Core Entity Id
- 9443
- Source Entity Count
- 1
- Preferred Name
- 4,5-dihydro-5'alpha-hydroxy-4'alpha-methoxy-6alpha,12alpha-dehydro-alpha-toxicarol
- Name En
- Pubchem Id
- 5324510
- Smiles Canonical
- CC1(C(C(C2=C(O1)C=C(C3=C2OC4=C(C3=O)C5=CC(=C(C=C5OC4)OC)OC)O)OC)O)C
- Molecular Formula
- C24H24O9
- Molecular Weight
- 456.4470
- Inchikey
- WEGGPFLVYOINNT-DHIUTWEWSA-N
- Inchi
- InChI=1S/C24H24O9/c1-24(2)23(27)22(30-5)19-15(33-24)7-11(25)18-20(26)17-10-6-13(28-3)14(29-4)8-12(10)31-9-16(17)32-21(18)19/h6-8,22-23,25,27H,9H2,1-5H3/t22-,23-/m1/s1
- Isomeric Smiles
- CC1([C@@H]([C@@H](C2=C(O1)C=C(C3=C2OC4=C(C3=O)C5=CC(=C(C=C5OC4)OC)OC)O)OC)O)C
- Cas Id
- Ob Score
- Mol Logp
- 3.2946
- Num H Donors
- 2
- Num H Acceptors
- 9
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.6120
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
4,5-dihydro-5'alpha-hydroxy-4'alpha-methoxy-6alpha,12alpha-dehydro-alpha-toxicarol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
4,5-dihydro-5'alpha-hydroxy-4'alpha-methoxy-6alpha,12alpha-dehydro-alpha-toxicarol
Role
preferred
Source
HERB_v2
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN010005
Npass
NPC286963
Tcmid
5637
Pub Chem
5324510
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C24H24O9/c1-24(2)23(27)22(30-5)19-15(33-24)7-11(25)18-20(26)17-10-6-13(28-3)14(29-4)8-12(10)31-9-16(17)32-21(18)19/h6-8,22-23,25,27H,9H2,1-5H3/t22-,23-/m1/s1
Mol Wt
456.4470000000002
Mol Log P
3.294600000000002
In Ch Ikey
WEGGPFLVYOINNT-DHIUTWEWSA-N
Num Hdonors
2
Drug Likeness
0.612
Num Hacceptors
9
Isomeric Smiles
CC1([C@@H]([C@@H](C2=C(O1)C=C(C3=C2OC4=C(C3=O)C5=CC(=C(C=C5OC4)OC)OC)O)OC)O)C
Canonical Smiles
CC1(C(C(C2=C(O1)C=C(C3=C2OC4=C(C3=O)C5=CC(=C(C=C5OC4)OC)OC)O)OC)O)C
Molecular Formula
C24H24O9
Num Rotatable Bonds
3