ITCMDBv1
IngredientID 28163

Obtusol

C15H23Br2ClO

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Herb: 3Ingredient: 1Links: 3
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
28163
Core Entity Id
34489
Source Entity Count
1
Preferred Name
Obtusol
Name En
Pubchem Id
399421
Smiles Canonical
CC1(C(C(CC(=C)C12CCC(C(C2)Cl)(C)Br)O)Br)C
Molecular Formula
C15H23Br2ClO
Molecular Weight
414.6090
Inchikey
JPQFUHCOKXIWBB-LJURCNODSA-N
Inchi
InChI=1S/C15H23Br2ClO/c1-9-7-10(19)12(16)13(2,3)15(9)6-5-14(4,17)11(18)8-15/h10-12,19H,1,5-8H2,2-4H3/t10-,11?,12-,14?,15+/m1/s1
Isomeric Smiles
CC1([C@@H]([C@@H](CC(=C)[C@@]12CCC(C(C2)Cl)(C)Br)O)Br)C
Cas Id
Ob Score
Mol Logp
5.0282
Num H Donors
1
Num H Acceptors
1
Num Rotatable Bonds
0
Drug Likeness
0.4350
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
Obtusol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Obtusol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Obtusol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Obtusol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
钝形凹顶藻
Role
TCM_name
Source
TCMBank
Preferred
No
Name
DUN XING AO DING ZAO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Blunt Concave-top Alga*
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(3R,4S,6S)-4,9-dibromo-10-chloro-5,5,9-trimethyl-1-methylidenespiro[5.5]undecan-3-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
(3R,4S,6S)-4,9-dibromo-10-chloro-5,5,9-trimethyl-1-methylidenespiro[5.5]undecan-3-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
2,9-Dibromo-8-chloro-1,1,9-trimethyl-5-methylidenespiro[5.5]undecan-3-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
2,9-Dibromo-8-chloro-1,1,9-trimethyl-5-methylidenespiro[5.5]undecan-3-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
73494-22-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
73494-22-1
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL1998798
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL1998798
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID00994258
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID00994258
Role
alias
Source
HERB_v2
Preferred
No
Name
NCI60_038788
Role
alias
Source
HERB_v2
Preferred
No
Name
NCI60_038788
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC-710203
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC710203
Role
alias
Source
HERB_v2
Preferred
No
Name
Spiro[5.5]undecan-3-ol,9-dibromo-8-chloro-1,1,9-trimethyl-5-methylene-, (2S,3R,6S,9S)-
Role
alias
Source
HERB_v2
Preferred
No
Name
Spiro[5.5]undecan-3-ol,9-dibromo-8-chloro-1,1,9-trimethyl-5-methylene-, (2S,3R,6S,9S)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Isoobtusol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
isoobtusol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(3S,4R,6R,9S,10S)-4,9-dibromo-10-chloro-5,5,9-trimethyl-1-methylidenespiro[5.5]undecan-3-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
73494-23-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
9-isoobtusol
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL522562
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID60223713
Role
alias
Source
itcmdb_public
Preferred
No
Name
iso-Obtusol
Role
alias
Source
HERB_v2
Preferred
No

Aliases

Additional names normalized into the restored final schema.

钝形凹顶藻DUN XING AO DING ZAOBlunt Concave-top Alga*(3R,4S,6S)-4,9-dibromo-10-chloro-5,5,9-trimethyl-1-methylidenespiro[5.5]undecan-3-ol2,9-Dibromo-8-chloro-1,1,9-trimethyl-5-methylidenespiro[5.5]undecan-3-ol73494-22-1CHEMBL1998798DTXSID00994258NCI60_038788NSC-710203NSC710203Spiro[5.5]undecan-3-ol,9-dibromo-8-chloro-1,1,9-trimethyl-5-methylene-, (2S,3R,6S,9S)-Isoobtusol(3S,4R,6R,9S,10S)-4,9-dibromo-10-chloro-5,5,9-trimethyl-1-methylidenespiro[5.5]undecan-3-ol73494-23-29-isoobtusolCHEMBL522562DTXSID60223713iso-Obtusol

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN037681HBIN030992
Npass
NPC217428NPC97491
Tcmid
1590111567
Pub Chem
3994215692809614108771
Tcmbank
TCMBANKIN038397TCMBANKIN043879
Etcm Ingredient
ObtusolIsoobtusol
Itcmdb Generated
ITX-INGREDIENT-6EE462450A71ITX-INGREDIENT-1363AAEC1BB6

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C15H23Br2ClO/c1-9-7-10(19)12(16)13(2,3)15(9)6-5-14(4,17)11(18)8-15/h10-12,19H,1,5-8H2,2-4H3/t10-,11?,12-,14?,15+/m1/s1
Mol Wt
414.609
Smiles
CC1(C(C(CC(=C)C12CCC(C(C2)Cl)(C)Br)O)Br)C
Mol Log P
5.028200000000005
In Ch Ikey
JPQFUHCOKXIWBB-LJURCNODSA-N
Tcm Name
钝形凹顶藻
Tcm Name2
DUN XING AO DING ZAO
Mol2 Path
/TCM_database/2007_3d_all/15910.mol2
Reference
2801, 2802, 2803, 2804
Num Hdonors
1
Tcm Name En
Blunt Concave-top Alga*
Drug Likeness
0.435
Num Hacceptors
1
Isomeric Smiles
CC1([C@@H]([C@@H](CC(=C)[C@@]12CCC(C(C2)Cl)(C)Br)O)Br)C
Canonical Smiles
CC1(C(C(CC(=C)C12CCC(C(C2)Cl)(C)Br)O)Br)C
Herb Alias Names
73494-22-1CHEMBL1998798DTXSID00994258NSC710203NSC-710203(3R,4S,6S)-4,9-dibromo-10-chloro-5,5,9-trimethyl-1-methylidenespiro[5.5]undecan-3-olNCI60_0387882,9-Dibromo-8-chloro-1,1,9-trimethyl-5-methylidenespiro[5.5]undecan-3-olSpiro[5.5]undecan-3-ol,9-dibromo-8-chloro-1,1,9-trimethyl-5-methylene-, (2S,3R,6S,9S)-
Molecular Weight
411.980
Molecular Weight
414.6 g/mol
Molecular Formula
C15H23Br2ClO
Molecular Formula
C15H23Br2ClO
Molecular Formula
C15H23Br2ClO
Num Rotatable Bonds
0
Fda Maximum Daily Dose (Fdamdd)
0.161
Quantitative Estimate Of Drug Likeness（Qed）
0.435