ITCMDBv1
IngredientID 35244

Thunbergol

C20H34O

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Herb: 12Ingredient: 1Links: 12
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
35244
Core Entity Id
42359
Source Entity Count
1
Preferred Name
Thunbergol
Name En
Pubchem Id
12444346
Smiles Canonical
C([H])(/C([H])([H])C([H])([H])[C@@](O[H])(C([H])([H])[H])\C([H])=C([H])\[C@]([H])(C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])\C(\C([H])([H])[H])=C([H])\C1([H])[H])=C(\C([H])([H])[H])/C 1([H])[H]
Molecular Formula
C20H34O
Molecular Weight
290.4910
Inchikey
YAPXSYXFLHDPCK-MAUDFNNOSA-N
Inchi
InChI=1S/C20H34O/c1-16(2)19-12-11-18(4)9-6-8-17(3)10-7-14-20(5,21)15-13-19/h9-10,13,15-16,19,21H,6-8,11-12,14H2,1-5H3
Isomeric Smiles
C/C/1=C\CCC(/C=C/C(CC/C(=C/CC1)/C)C(C)C)(C)O
Cas Id
25269-17-4
Ob Score
15.9550
Mol Logp
5.8126
Num H Donors
1
Num H Acceptors
1
Num Rotatable Bonds
1
Drug Likeness
0.6040
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
Isocembrol
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Isocembrol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Isocembrol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Isocembrol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Isocembrol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Isocembrol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Thunbergol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Thunbergol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Thunbergol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Thunbergol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
thunbergol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
西伯利亚红松; 海松子; 西伯利亚云杉
Role
TCM_name
Source
TCMBank
Preferred
No
Name
XI BO LI YA HONG SONG; HAI SONG ZI; XI BO LI YA YUN SHAN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Siberian Stone Pine; Korean Pine Seed; Siberian Spruce
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(1R,2E,4R,7E,11E)-4-HYDROXYCEMBRA-2,7,11-TRIENE
Role
alias
Source
SymMap_v2
Preferred
No
Name
(1R,2E,4S,7E,11E)-4-Isopropyl-1,7,11-trimethylcyclotetradeca-2,7,11-trienol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1R,2E,4S,7E,11E)-4-Isopropyl-1,7,11-trimethylcyclotetradeca-2,7,11-trienol
Role
alias
Source
HERB_v2
Preferred
No
Name
(2E,7E,11E)-1,7,11-trimethyl-4-propan-2-ylcyclotetradeca-2,7,11-trien-1-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2E,7E,11E)-1,7,11-trimethyl-4-propan-2-ylcyclotetradeca-2,7,11-trien-1-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
25269-17-4
Role
alias
Source
HERB_v2
Preferred
No
Name
25269-17-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-Isopropyl-1,7,11-trimethyl-2,7,11-cyclotetradecatrien-1-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-Isopropyl-1,7,11-trimethyl-2,7,11-cyclotetradecatrien-1-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
Isocembrol
Role
alias
Source
itcmdb_public
Preferred
No
Name
Isocembrol
Role
alias
Source
HERB_v2
Preferred
No
Name
Q67880110
Role
alias
Source
itcmdb_public
Preferred
No
Name
Q67880110
Role
alias
Source
HERB_v2
Preferred
No

Aliases

Additional names normalized into the restored final schema.

Isocembrol西伯利亚红松; 海松子; 西伯利亚云杉XI BO LI YA HONG SONG; HAI SONG ZI; XI BO LI YA YUN SHANSiberian Stone Pine; Korean Pine Seed; Siberian Spruce(1R,2E,4R,7E,11E)-4-HYDROXYCEMBRA-2,7,11-TRIENE(1R,2E,4S,7E,11E)-4-Isopropyl-1,7,11-trimethylcyclotetradeca-2,7,11-trienol(2E,7E,11E)-1,7,11-trimethyl-4-propan-2-ylcyclotetradeca-2,7,11-trien-1-ol25269-17-44-Isopropyl-1,7,11-trimethyl-2,7,11-cyclotetradecatrien-1-olQ67880110

Cross References

Trusted external identifiers retained for this final record.

Cas
25269-17-4
Herb
HBIN030565HBIN046378
Npass
NPC277693
Tcmid
11311
Tcmsp
MOL001032MOL001234MOL002006
Sym Map
SMIT00437SMIT03683
Tcm Id
24780
Pub Chem
12444346124443481527434175201905363523
Tcmbank
TCMBANKIN054028TCMBANKIN060024
Etcm Ingredient
IsocembrolThunbergol
Itcmdb Generated
ITX-INGREDIENT-32134C7E7ECBITX-INGREDIENT-56D1B1707ACFITX-INGREDIENT-B90C7632769C

Attributes

Merged source attributes and domain-specific metadata.

Type
Other ingredients
In Ch I
InChI=1S/C20H34O/c1-16(2)19-12-11-18(4)9-6-8-17(3)10-7-14-20(5,21)15-13-19/h9-10,13,15-16,19,21H,6-8,11-12,14H2,1-5H3InChI=1S/C20H34O/c1-16(2)19-12-11-18(4)9-6-8-17(3)10-7-14-20(5,21)15-13-19/h9-10,13,15-16,19,21H,6-8,11-12,14H2,1-5H3/b15-13+,17-10+,18-9+
Mol Wt
290.4909999999999
Cas Id
25269-17-4
Smiles
C([H])(/C([H])([H])C([H])([H])[C@@](O[H])(C([H])([H])[H])\C([H])=C([H])\[C@]([H])(C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])\C(\C([H])([H])[H])=C([H])\C1([H])[H])=C(\C([H])([H])[H])/C 1([H])[H]CC1=CCCC(C=CC(CCC(=CCC1)C)C(C)C)(C)O
Mol Log P
5.812600000000007
Version
v1,v2
In Ch Ikey
YAPXSYXFLHDPCK-MAUDFNNOSA-NYAPXSYXFLHDPCK-UHFFFAOYSA-N
Ob Score
15.95515.9551172523.12223.1222450723.122245;15.955117
Suppress
0
Tcm Name
西伯利亚红松; 海松子; 西伯利亚云杉
Tcm Name2
XI BO LI YA HONG SONG; HAI SONG ZI; XI BO LI YA YUN SHAN
Mol2 Path
/TCM_database/2003_3d_all/4364.mol2
Reference
6, 1521
Num Hdonors
1
Tcm Name En
Siberian Stone Pine; Korean Pine Seed; Siberian Spruce
Drug Likeness
0.604
Num Hacceptors
1
Isomeric Smiles
C/C/1=C\CCC(/C=C/C(CC/C(=C/CC1)/C)C(C)C)(C)OCC1=CCCC(C=CC(CCC(=CCC1)C)C(C)C)(C)O
Molecule Weight
290.54290.59
Canonical Smiles
CC1=CCCC(C=CC(CCC(=CCC1)C)C(C)C)(C)O
Herb Alias Names
25269-17-4
Molecular Weight
290.260
Molecular Weight
290.48
Molecule Formula
C20H34O
Molecular Formula
C20H34O
Molecular Formula
C20H34O
Molecular Formula
C20H34O
Num Rotatable Bonds
1
Fda Maximum Daily Dose (Fdamdd)
0.9420.967
Quantitative Estimate Of Drug Likeness（Qed）
0.604