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
- 1672
- Core Entity Id
- 5048
- Source Entity Count
- 1
- Preferred Name
- (?)-2beta-hydroperoxykolavelool
- Name En
- Pubchem Id
- 5318122
- Smiles Canonical
- CC1CCC2(C(C1(C)CCC(C)(C=C)O)CC(C=C2C)OO)C
- Molecular Formula
- C20H34O3
- Molecular Weight
- 322.4890
- Inchikey
- PUYKSYJUMZVGFC-QIXFSGBHSA-N
- Inchi
- InChI=1S/C20H34O3/c1-7-18(4,21)10-11-20(6)14(2)8-9-19(5)15(3)12-16(23-22)13-17(19)20/h7,12,14,16-17,21-22H,1,8-11,13H2,2-6H3/t14-,16-,17+,18+,19+,20+/m1/s1
- Isomeric Smiles
- C[C@@H]1CC[C@@]2([C@@H]([C@@]1(C)CC[C@](C)(C=C)O)C[C@@H](C=C2C)OO)C
- Cas Id
- Ob Score
- Mol Logp
- 4.9705
- Num H Donors
- 2
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 5
- Drug Likeness
- 0.4270
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
(?)-2beta-hydroperoxykolavelool
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(?)-2beta-hydroperoxykolavelool
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(-)-2beta-Hydroperoxykolavelool
Role
alias
Source
HERB_v2
Preferred
No
Name
(-)-2beta-Hydroperoxykolavelool
Role
alias
Source
itcmdb_public
Preferred
No
Name
(3R)-5-[(1S,2R,4aR,7S,8aR)-7-hydroperoxy-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpent-1-en-3-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(3R)-5-[(1S,2R,4aR,7S,8aR)-7-hydroperoxy-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpent-1-en-3-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:228919
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:228919
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(-)-2beta-Hydroperoxykolavelool(3R)-5-[(1S,2R,4aR,7S,8aR)-7-hydroperoxy-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpent-1-en-3-olCHEBI:228919
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN005390
Tcmid
9730
Pub Chem
5318122
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C20H34O3/c1-7-18(4,21)10-11-20(6)14(2)8-9-19(5)15(3)12-16(23-22)13-17(19)20/h7,12,14,16-17,21-22H,1,8-11,13H2,2-6H3/t14-,16-,17+,18+,19+,20+/m1/s1
Mol Wt
322.489
Mol Log P
4.970500000000005
In Ch Ikey
PUYKSYJUMZVGFC-QIXFSGBHSA-N
Num Hdonors
2
Drug Likeness
0.427
Num Hacceptors
3
Isomeric Smiles
C[C@@H]1CC[C@@]2([C@@H]([C@@]1(C)CC[C@](C)(C=C)O)C[C@@H](C=C2C)OO)C
Canonical Smiles
CC1CCC2(C(C1(C)CCC(C)(C=C)O)CC(C=C2C)OO)C
Herb Alias Names
(-)-2beta-HydroperoxykolaveloolCHEBI:228919(3R)-5-[(1S,2R,4aR,7S,8aR)-7-hydroperoxy-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpent-1-en-3-ol
Molecular Formula
C20H34O3
Num Rotatable Bonds
5