Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 2Ingredient: 1Reference: 1Target: 1Links: 4
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 17956
- Core Entity Id
- 23134
- Source Entity Count
- 1
- Preferred Name
- Elatol
- Name En
- Pubchem Id
- 479931
- Smiles Canonical
- CC1=C(CC2(CC1)C(=C)CC(C(C2(C)C)Br)O)Cl
- Molecular Formula
- C15H22BrClO
- Molecular Weight
- 333.6970
- Inchikey
- HZKGRCIKQBHSNA-KCQAQPDRSA-N
- Inchi
- InChI=1S/C15H22BrClO/c1-9-5-6-15(8-11(9)17)10(2)7-12(18)13(16)14(15,3)4/h12-13,18H,2,5-8H2,1,3-4H3/t12-,13-,15+/m0/s1
- Isomeric Smiles
- CC1=C(C[C@]2(CC1)C(=C)C[C@@H]([C@@H](C2(C)C)Br)O)Cl
- Cas Id
- Ob Score
- Mol Logp
- 4.7800
- Num H Donors
- 1
- Num H Acceptors
- 1
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.4990
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Elatol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Elatol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Elatol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
elatol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(+)-Elatol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(+)-Elatol
Role
alias
Source
HERB_v2
Preferred
No
Name
(2R,3S,6R)-2-Bromo-8-chloro-1,1,9-trimethyl-5-methylenespiro[5.5]undec-8-en-3-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2R,3S,6R)-2-Bromo-8-chloro-1,1,9-trimethyl-5-methylenespiro[5.5]undec-8-en-3-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
(3S,4R,6R)-4-Bromo-8-chloro-5,5,9-trimethyl-1-methylenespiro[5.5]undec-8-en-3-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
(3S,4R,6R)-4-Bromo-8-chloro-5,5,9-trimethyl-1-methylenespiro[5.5]undec-8-en-3-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(3S,4R,6R)-4-bromo-10-chloro-5,5,9-trimethyl-1-methylidenespiro(5.5)undec-9-en-3-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(3S,4R,6R)-4-bromo-10-chloro-5,5,9-trimethyl-1-methylidenespiro[5.5]undec-9-en-3-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
55303-97-4
Role
alias
Source
HERB_v2
Preferred
No
Name
55303-97-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL464203
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL464203
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC 341593
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC 341593
Role
alias
Source
HERB_v2
Preferred
No
Name
Spiro(5.5)undec-8-en-3-ol, 2-bromo-8-chloro-1,1,9-trimethyl-5-methylene-, (2R-(2alpha,3alpha,6alpha))-
Role
alias
Source
HERB_v2
Preferred
No
Name
Spiro(5.5)undec-8-en-3-ol, 2-bromo-8-chloro-1,1,9-trimethyl-5-methylene-, (2R-(2alpha,3alpha,6alpha))-
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(+)-Elatol(2R,3S,6R)-2-Bromo-8-chloro-1,1,9-trimethyl-5-methylenespiro[5.5]undec-8-en-3-ol(3S,4R,6R)-4-Bromo-8-chloro-5,5,9-trimethyl-1-methylenespiro[5.5]undec-8-en-3-ol(3S,4R,6R)-4-bromo-10-chloro-5,5,9-trimethyl-1-methylidenespiro(5.5)undec-9-en-3-ol(3S,4R,6R)-4-bromo-10-chloro-5,5,9-trimethyl-1-methylidenespiro[5.5]undec-9-en-3-ol55303-97-4CHEMBL464203NSC 341593Spiro(5.5)undec-8-en-3-ol, 2-bromo-8-chloro-1,1,9-trimethyl-5-methylene-, (2R-(2alpha,3alpha,6alpha))-
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN024966
Npass
NPC31330
Tcmid
6734
Pub Chem
479931
Tcmbank
TCMBANKIN036803
Etcm Ingredient
Elatol
Itcmdb Generated
ITX-INGREDIENT-59653FC67839
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C15H22BrClO/c1-9-5-6-15(8-11(9)17)10(2)7-12(18)13(16)14(15,3)4/h12-13,18H,2,5-8H2,1,3-4H3/t12-,13-,15+/m0/s1
Mol Wt
333.697
Smiles
CC1=C(CC2(CC1)C(=C)CC(C(C2(C)C)Br)O)Cl
Mol Log P
4.780000000000005
In Ch Ikey
HZKGRCIKQBHSNA-KCQAQPDRSA-N
Mol2 Path
/TCM_database/2007_3d_all/06735.mol2
Reference
5183, 5505
Num Hdonors
1
Drug Likeness
0.499
Num Hacceptors
1
Isomeric Smiles
CC1=C(C[C@]2(CC1)C(=C)C[C@@H]([C@@H](C2(C)C)Br)O)Cl
Canonical Smiles
CC1=C(CC2(CC1)C(=C)CC(C(C2(C)C)Br)O)Cl
Herb Alias Names
55303-97-4(+)-ElatolNSC 341593(3S,4R,6R)-4-bromo-10-chloro-5,5,9-trimethyl-1-methylidenespiro[5.5]undec-9-en-3-ol(2R,3S,6R)-2-Bromo-8-chloro-1,1,9-trimethyl-5-methylenespiro[5.5]undec-8-en-3-olSpiro(5.5)undec-8-en-3-ol, 2-bromo-8-chloro-1,1,9-trimethyl-5-methylene-, (2R-(2alpha,3alpha,6alpha))-(3S,4R,6R)-4-bromo-10-chloro-5,5,9-trimethyl-1-methylidenespiro(5.5)undec-9-en-3-ol(3S,4R,6R)-4-Bromo-8-chloro-5,5,9-trimethyl-1-methylenespiro[5.5]undec-8-en-3-olCHEMBL464203
Molecular Weight
332.050
Molecular Weight
333.69 g/mol
Molecular Formula
C15H22BrClO
Molecular Formula
C15H22BrClO
Molecular Formula
C15H22BrClO
Num Rotatable Bonds
0
Fda Maximum Daily Dose (Fdamdd)
0.102
Quantitative Estimate Of Drug Likeness（Qed）
0.499