ITCMDBv1
IngredientID 5231

(3r)-5-[(1s,4as,8as)-5,5,8a-trimethyl-2-methylene-1-decalinyl]-3-methylpent-1-en-3-ol

C20H34O

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Herb: 6Ingredient: 1Target: 3Links: 9
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
5231
Core Entity Id
9003
Source Entity Count
1
Preferred Name
(3r)-5-[(1s,4as,8as)-5,5,8a-trimethyl-2-methylene-1-decalinyl]-3-methylpent-1-en-3-ol
Name En
Pubchem Id
3034394
Smiles Canonical
CC1(CCCC2(C1CCC(=C)C2CCC(C)(C=C)O)C)C
Molecular Formula
C20H34O
Molecular Weight
290.4910
Inchikey
CECREIRZLPLYDM-QGZVKYPTSA-N
Inchi
InChI=1S/C20H34O/c1-7-19(5,21)14-11-16-15(2)9-10-17-18(3,4)12-8-13-20(16,17)6/h7,16-17,21H,1-2,8-14H2,3-6H3/t16-,17-,19-,20+/m0/s1
Isomeric Smiles
C[C@]12CCCC([C@@H]1CCC(=C)[C@@H]2CC[C@](C)(C=C)O)(C)C
Cas Id
596-85-0
Ob Score
46.0755
Mol Logp
5.5024
Num H Donors
1
Num H Acceptors
1
Num Rotatable Bonds
4
Drug Likeness
0.6780
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
(3R)-5-[(1S,4As,8As)-5,5,8A-Trimethyl-2-Methylene-1-Decalinyl]-3-Methylpent-1-En-3-Ol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
(3r)-5-[(1s,4as,8as)-5,5,8a-trimethyl-2-methylene-1-decalinyl]-3-methylpent-1-en-3-ol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(3r)-5-[(1s,4as,8as)-5,5,8a-trimethyl-2-methylene-1-decalinyl]-3-methylpent-1-en-3-ol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(+)-manool
Role
alias
Source
itcmdb_public
Preferred
No
Name
(13R)-manool
Role
alias
Source
itcmdb_public
Preferred
No
Name
(13R)-manool
Role
alias
Source
HERB_v2
Preferred
No
Name
(3R)-5-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpent-1-en-3-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
(3R)-5-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpent-1-en-3-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
1-Naphthalenepropanol, .alpha.-ethenyldecahydro-.alpha.,5,5,8a-tetramethyl-2-methylene-, (.alpha.R,1S,4aS,8aS)-
Role
alias
Source
HERB_v2
Preferred
No
Name
1-Naphthalenepropanol, .alpha.-ethenyldecahydro-.alpha.,5,5,8a-tetramethyl-2-methylene-, (.alpha.R,1S,4aS,8aS)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
596-85-0
Role
alias
Source
HERB_v2
Preferred
No
Name
596-85-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
AT5PJ0PV00
Role
alias
Source
HERB_v2
Preferred
No
Name
AT5PJ0PV00
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:76945
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:76945
Role
alias
Source
itcmdb_public
Preferred
No
Name
Manool
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC-165961
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC-165961
Role
alias
Source
itcmdb_public
Preferred
No
Name
labda-8(17),14-dien-13(R)-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
labda-8(17),14-dien-13(R)-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
manool
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
泪杉醇
Role
TCM_name
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

(+)-manool(13R)-manool(3R)-5-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpent-1-en-3-ol1-Naphthalenepropanol, .alpha.-ethenyldecahydro-.alpha.,5,5,8a-tetramethyl-2-methylene-, (.alpha.R,1S,4aS,8aS)-596-85-0AT5PJ0PV00CHEBI:76945ManoolNSC-165961labda-8(17),14-dien-13(R)-ol泪杉醇

Cross References

Trusted external identifiers retained for this final record.

Cas
596-85-0
Herb
HBIN009536HBIN034426
Npass
NPC67840
Tcmid
32958
Tcmsp
MOL007115MOL011909
Sym Map
SMIT08613SMIT12750
Pub Chem
3034394
Tcmbank
TCMBANKIN059659
Etcm Ingredient
manool
Itcmdb Generated
ITX-INGREDIENT-D894345807E7

Attributes

Merged source attributes and domain-specific metadata.

Type
Other ingredients
In Ch I
InChI=1S/C20H34O/c1-7-19(5,21)14-11-16-15(2)9-10-17-18(3,4)12-8-13-20(16,17)6/h7,16-17,21H,1-2,8-14H2,3-6H3/t16-,17-,19-,20+/m0/s1
Mol Wt
290.491
Cas Id
596-85-0
Smiles
CC1(CCCC2(C1CCC(=C)C2CCC(C)(C=C)O)C)C
Mol Log P
5.502400000000007
Version
v1,v2
In Ch Ikey
CECREIRZLPLYDM-QGZVKYPTSA-N
Ob Score
46.0754939846.07549398;45.04431636
Suppress
0
Tcm Name
泪杉醇
Num Hdonors
1
Tcm Name En
manool
Drug Likeness
0.678
Num Hacceptors
1
Isomeric Smiles
C[C@]12CCCC([C@@H]1CCC(=C)[C@@H]2CC[C@](C)(C=C)O)(C)C
Molecule Weight
290.54
Canonical Smiles
CC1(CCCC2(C1CCC(=C)C2CCC(C)(C=C)O)C)C
Herb Alias Names
Manool596-85-0(+)-manool(13R)-manool(3R)-5-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpent-1-en-3-olAT5PJ0PV00CHEBI:76945NSC-1659611-Naphthalenepropanol, .alpha.-ethenyldecahydro-.alpha.,5,5,8a-tetramethyl-2-methylene-, (.alpha.R,1S,4aS,8aS)-labda-8(17),14-dien-13(R)-ol
Molecular Weight
290.260
Molecular Weight
290.48
Molecular Formula
C20H34O
Molecular Formula
C20H34O
Molecular Formula
C20H34O
Num Rotatable Bonds
4
Fda Maximum Daily Dose (Fdamdd)
0.746
Quantitative Estimate Of Drug Likeness（Qed）
0.678