ITCMDBv1
IngredientID 16255

Daucol

C15H26O2

Back to Browse

Relationship Network

Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.

Click a node to open it in a new tab
Herb: 4Ingredient: 1Links: 4
Arranging relationship network...

Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
16255
Core Entity Id
21237
Source Entity Count
1
Preferred Name
Daucol
Name En
Pubchem Id
442363
Smiles Canonical
CC(C)C1CCC2(C13CCC(O3)(C(C2)O)C)C
Molecular Formula
C15H26O2
Molecular Weight
238.3710
Inchikey
VLIUMVVQGMLOJG-SEBNEYGDSA-N
Inchi
InChI=1S/C15H26O2/c1-10(2)11-5-6-13(3)9-12(16)14(4)7-8-15(11,13)17-14/h10-12,16H,5-9H2,1-4H3/t11-,12+,13-,14+,15+/m1/s1
Isomeric Smiles
CC(C)[C@H]1CC[C@]2([C@]13CC[C@](O3)([C@H](C2)O)C)C
Cas Id
Ob Score
Mol Logp
3.1312
Num H Donors
1
Num H Acceptors
2
Num Rotatable Bonds
1
Drug Likeness
0.7600
Polar Surface Area
Molecular Volume
Alogp

Names

Preferred names, aliases, and source labels retained in the final schema.

Name
Daucol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Daucol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Daucol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Daucol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
daucol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(-)-Daucol
Role
alias
Source
HERB_v2
Preferred
No
Name
(-)-Daucol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1S,2R,5R,7S,8S)-5,8-dimethyl-2-propan-2-yl-11-oxatricyclo[6.2.1.01,5]undecan-7-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
(1S,2R,5R,7S,8S)-5,8-dimethyl-2-propan-2-yl-11-oxatricyclo[6.2.1.01,5]undecan-7-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(3R,3aS,6S,7S,8aR)-Octahydro-6,8a-dimethyl-3-(1-methylethyl)-1H-3a,6-epoxyazulen-7-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
(3R,3aS,6S,7S,8aR)-Octahydro-6,8a-dimethyl-3-(1-methylethyl)-1H-3a,6-epoxyazulen-7-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
1H-3a,6-Epoxyazulen-7-ol, 2,3,4,5,6,7.alpha.,8,8a-octahydro-3.alpha.-isopropyl-6.beta.,8a.alpha.-dimethyl-, (-)-
Role
alias
Source
TCMBank
Preferred
No
Name
1H-3a,6-Epoxyazulen-7-ol, octahydro-6,8a-dimethyl-3-(1-methylethyl)-, (3R,3aS,6S,7S,8aR)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
1H-3a,6-Epoxyazulen-7-ol, octahydro-6,8a-dimethyl-3-(1-methylethyl)-, (3R,3aS,6S,7S,8aR)-
Role
alias
Source
HERB_v2
Preferred
No
Name
1H-3a,6-Epoxyazulen-7-ol, octahydro-6,8a-dimethyl-3-(1-methylethyl)-, [3R-(3.alpha.,3a.alpha.,6.alpha.,7.beta.,8a.alpha.)]-
Role
alias
Source
TCMBank
Preferred
No
Name
887-08-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
887-08-1
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID90331810
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID90331810
Role
alias
Source
itcmdb_public
Preferred
No
Name
Daucol [MI]
Role
alias
Source
HERB_v2
Preferred
No
Name
Daucol [MI]
Role
alias
Source
itcmdb_public
Preferred
No
Name
I0ZU59LV27
Role
alias
Source
itcmdb_public
Preferred
No
Name
I0ZU59LV27
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-I0ZU59LV27
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-I0ZU59LV27
Role
alias
Source
HERB_v2
Preferred
No
Name
VLIUMVVQGMLOJG-NLXYCFSDSA-N
Role
alias
Source
TCMBank
Preferred
No
Name
cis-5.beta.,8.beta.-Epoxydaucan-9.alpha.-ol
Role
alias
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

(-)-Daucol(1S,2R,5R,7S,8S)-5,8-dimethyl-2-propan-2-yl-11-oxatricyclo[6.2.1.01,5]undecan-7-ol(3R,3aS,6S,7S,8aR)-Octahydro-6,8a-dimethyl-3-(1-methylethyl)-1H-3a,6-epoxyazulen-7-ol1H-3a,6-Epoxyazulen-7-ol, 2,3,4,5,6,7.alpha.,8,8a-octahydro-3.alpha.-isopropyl-6.beta.,8a.alpha.-dimethyl-, (-)-1H-3a,6-Epoxyazulen-7-ol, octahydro-6,8a-dimethyl-3-(1-methylethyl)-, (3R,3aS,6S,7S,8aR)-1H-3a,6-Epoxyazulen-7-ol, octahydro-6,8a-dimethyl-3-(1-methylethyl)-, [3R-(3.alpha.,3a.alpha.,6.alpha.,7.beta.,8a.alpha.)]-887-08-1DTXSID90331810Daucol [MI]I0ZU59LV27UNII-I0ZU59LV27VLIUMVVQGMLOJG-NLXYCFSDSA-Ncis-5.beta.,8.beta.-Epoxydaucan-9.alpha.-ol

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN022764
Npass
NPC184206
Tcmid
4678
Sym Map
SMIT14903
Pub Chem
442363
Tcmbank
TCMBANKIN032671
Etcm Ingredient
Daucol
Itcmdb Generated
ITX-INGREDIENT-106CFCB4855B

Attributes

Merged source attributes and domain-specific metadata.

Type
Other ingredients
In Ch I
InChI=1S/C15H26O2/c1-10(2)11-5-6-13(3)9-12(16)14(4)7-8-15(11,13)17-14/h10-12,16H,5-9H2,1-4H3/t11-,12+,13-,14+,15+/m1/s1
Mol Wt
238.371
Smiles
CC(C)C1CCC2(C13CCC(O3)(C(C2)O)C)C
Mol Log P
3.131200000000002
Version
v1,v2
In Ch Ikey
VLIUMVVQGMLOJG-SEBNEYGDSA-N
Suppress
0
Num Hdonors
1
Drug Likeness
0.76
Num Hacceptors
2
Isomeric Smiles
CC(C)[C@H]1CC[C@]2([C@]13CC[C@](O3)([C@H](C2)O)C)C
Canonical Smiles
CC(C)C1CCC2(C13CCC(O3)(C(C2)O)C)C
Herb Alias Names
Daucol [MI](-)-Daucol887-08-1UNII-I0ZU59LV27I0ZU59LV27(3R,3aS,6S,7S,8aR)-Octahydro-6,8a-dimethyl-3-(1-methylethyl)-1H-3a,6-epoxyazulen-7-ol1H-3a,6-Epoxyazulen-7-ol, octahydro-6,8a-dimethyl-3-(1-methylethyl)-, (3R,3aS,6S,7S,8aR)-DTXSID90331810(1S,2R,5R,7S,8S)-5,8-dimethyl-2-propan-2-yl-11-oxatricyclo[6.2.1.01,5]undecan-7-ol
Molecular Weight
238.190
Molecular Weight
238.37 g/mol
Molecule Formula
C15H26O2
Molecular Formula
C15H26O2
Molecular Formula
C15H26O2
Molecular Formula
C15H26O2
Num Rotatable Bonds
1
Fda Maximum Daily Dose (Fdamdd)
0.047
Quantitative Estimate Of Drug Likeness（Qed）
0.760