ITCMDBv1
IngredientID 23740

Kaurene

C20H32

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Herb: 7Ingredient: 1Links: 7
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
23740
Core Entity Id
29573
Source Entity Count
1
Preferred Name
Kaurene
Name En
Pubchem Id
3033942
Smiles Canonical
C1([H])([H])C([H])([H])[C@](C([H])([H])[H])([C@]2([H])[C@@]3(C([H])([H])[C@@]([H])(C(=C([H])[H])C3([H])[H])C([H])([H])C2([H])[H])C([H])([H])C4([H])[H])[C@@]4([H])C(C([H])([H])[H])(C([H])([H])[H])C1([H ])[H]
Molecular Formula
C20H32
Molecular Weight
272.4760
Inchikey
IODSADAHQKFXES-CCJFMQDPSA-N
Inchi
InChI=1S/C20H32/c1-14-12-20-11-8-16-18(2,3)9-5-10-19(16,4)17(20)7-6-15(14)13-20/h5,10,14-17H,6-9,11-13H2,1-4H3/t14-,15-,16+,17-,19+,20?/m0/s1
Isomeric Smiles
C[C@H]1CC23CC[C@H]4[C@]([C@@H]2CC[C@H]1C3)(C=CCC4(C)C)C
Cas Id
Ob Score
Mol Logp
5.8313
Num H Donors
0
Num H Acceptors
0
Num Rotatable Bonds
0
Drug Likeness
0.4870
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
Kaurene
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Kaurene
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Kaurene
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Kaurene
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Kaurene
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Kaurene
Role
preferred
Source
TCMBank
Preferred
Yes
Name
柳杉;罗汉松叶
Role
TCM_name
Source
TCMBank
Preferred
No
Name
LIU SHAN;LUO HAN SONG YE
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Chinese Cedar;Longleaf Podocarpus Leaf
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(4R,9R,10R,13S,14S)-5,5,9,14-tetramethyltetracyclo[11.2.1.01,10.04,9]hexadec-7-ene
Role
alias
Source
HERB_v2
Preferred
No
Name
(4R,9R,10R,13S,14S)-5,5,9,14-tetramethyltetracyclo[11.2.1.01,10.04,9]hexadec-7-ene
Role
alias
Source
itcmdb_public
Preferred
No
Name
(4aR,8S,9S,11aR,11bR)-4,4,8,11b-tetramethyl-3,4,4a,5,6,7,8,9,10,11,11a,11b-dodecahydro-6a,9-methanocyclohepta[a]naphthalene
Role
alias
Source
itcmdb_public
Preferred
No
Name
(4aR,8S,9S,11aR,11bR)-4,4,8,11b-tetramethyl-3,4,4a,5,6,7,8,9,10,11,11a,11b-dodecahydro-6a,9-methanocyclohepta[a]naphthalene
Role
alias
Source
HERB_v2
Preferred
No
Name
34424-57-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
34424-57-2
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:167426
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:167426
Role
alias
Source
itcmdb_public
Preferred
No

Aliases

Additional names normalized into the restored final schema.

柳杉;罗汉松叶LIU SHAN;LUO HAN SONG YEChinese Cedar;Longleaf Podocarpus Leaf(4R,9R,10R,13S,14S)-5,5,9,14-tetramethyltetracyclo[11.2.1.01,10.04,9]hexadec-7-ene(4aR,8S,9S,11aR,11bR)-4,4,8,11b-tetramethyl-3,4,4a,5,6,7,8,9,10,11,11a,11b-dodecahydro-6a,9-methanocyclohepta[a]naphthalene34424-57-2CHEBI:167426

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN032116
Npass
NPC121150
Tcmid
12172
Sym Map
SMIT24926
Pub Chem
303394291746569
Tcmbank
TCMBANKIN028439TCMBANKIN052613
Etcm Ingredient
Kaurene
Itcmdb Generated
ITX-INGREDIENT-8C9A15362708ITX-INGREDIENT-C2950FE189CCITX-INGREDIENT-D36D13087473

Attributes

Merged source attributes and domain-specific metadata.

Type
Other ingredients
In Ch I
InChI=1S/C20H32/c1-14-12-20-11-8-16-18(2,3)9-5-10-19(16,4)17(20)7-6-15(14)13-20/h5,10,14-17H,6-9,11-13H2,1-4H3/t14-,15-,16+,17-,19+,20?/m0/s1
Mol Wt
272.4759999999999
Smiles
C1([H])([H])C([H])([H])[C@](C([H])([H])[H])([C@]2([H])[C@@]3(C([H])([H])[C@@]([H])(C(=C([H])[H])C3([H])[H])C([H])([H])C2([H])[H])C([H])([H])C4([H])[H])[C@@]4([H])C(C([H])([H])[H])(C([H])([H])[H])C1([H ])[H]CC1(CCCC2(C1CCC34C2CCC(C3)C(=C)C4)C)C
Mol Log P
5.831300000000007
Version
v2
In Ch Ikey
IODSADAHQKFXES-CCJFMQDPSA-N
Suppress
0
Tcm Name
柳杉;罗汉松叶
Tcm Name2
LIU SHAN;LUO HAN SONG YE
Mol2 Path
/TCM_database/2003_3d_all/4686.mol2
Reference
6
Num Hdonors
0
Tcm Name En
Chinese Cedar;Longleaf Podocarpus Leaf
Drug Likeness
0.487
Num Hacceptors
0
Isomeric Smiles
C[C@H]1CC23CC[C@H]4[C@]([C@@H]2CC[C@H]1C3)(C=CCC4(C)C)C
Canonical Smiles
CC1CC23CCC4C(CC=CC4(C2CCC1C3)C)(C)C
Herb Alias Names
34424-57-2(4R,9R,10R,13S,14S)-5,5,9,14-tetramethyltetracyclo[11.2.1.01,10.04,9]hexadec-7-ene(4aR,8S,9S,11aR,11bR)-4,4,8,11b-tetramethyl-3,4,4a,5,6,7,8,9,10,11,11a,11b-dodecahydro-6a,9-methanocyclohepta[a]naphthaleneCHEBI:167426
Molecular Weight
272.250
Molecular Weight
272.5 g/mol
Molecular Formula
C20H32
Molecular Formula
C20H32
Molecular Formula
C20H32
Num Rotatable Bonds
0
Fda Maximum Daily Dose (Fdamdd)
0.845
Quantitative Estimate Of Drug Likeness（Qed）
0.476