ITCMDBv1
IngredientID 25608

Manoyl oxide

C20H34O

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Herb: 3Ingredient: 1Links: 3
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
25608
Core Entity Id
31658
Source Entity Count
1
Preferred Name
Manoyl oxide
Name En
Pubchem Id
6432025
Smiles Canonical
CC1(CCCC2(C1CCC3(C2CCC(O3)(C)C=C)C)C)C
Molecular Formula
C20H34O
Molecular Weight
290.4910
Inchikey
IGGWKHQYMAJOHK-HHUCQEJWSA-N
Inchi
InChI=1S/C20H34O/c1-7-18(4)13-9-16-19(5)12-8-11-17(2,3)15(19)10-14-20(16,6)21-18/h7,15-16H,1,8-14H2,2-6H3/t15-,16+,18-,19-,20+/m0/s1
Isomeric Smiles
C[C@@]1(CC[C@@H]2[C@]3(CCCC([C@@H]3CC[C@]2(O1)C)(C)C)C)C=C
Cas Id
Ob Score
Mol Logp
5.7428
Num H Donors
0
Num H Acceptors
1
Num Rotatable Bonds
1
Drug Likeness
0.5590
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
Manoyl Oxide
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Manoyl oxide
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Manoyl oxide
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
manoyl oxide
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(13R)-8,13-epoxylabd-14-ene
Role
alias
Source
itcmdb_public
Preferred
No
Name
(13R)-8,13-epoxylabd-14-ene
Role
alias
Source
HERB_v2
Preferred
No
Name
13-Epimanoyl oxide
Role
alias
Source
itcmdb_public
Preferred
No
Name
13-Epimanoyl oxide
Role
alias
Source
HERB_v2
Preferred
No
Name
13R-manoyl oxide
Role
alias
Source
itcmdb_public
Preferred
No
Name
13R-manoyl oxide
Role
alias
Source
HERB_v2
Preferred
No
Name
1H-Naphtho[2,1-b]pyran, 3-ethenyldodecahydro-3,4a,7,7,10a-pentamethyl-, [3S-(3.alpha.,4a.alpha.,6a.beta.,10a.alpha.,10b.beta.)]-
Role
alias
Source
HERB_v2
Preferred
No
Name
1H-Naphtho[2,1-b]pyran, 3-ethenyldodecahydro-3,4a,7,7,10a-pentamethyl-, [3S-(3.alpha.,4a.alpha.,6a.beta.,10a.alpha.,10b.beta.)]-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Epimanoyl oxide
Role
alias
Source
HERB_v2
Preferred
No
Name
Epimanoyl oxide
Role
alias
Source
itcmdb_public
Preferred
No
Name
Labd-14-ene, 8,13-epoxy-, (13S)-
Role
alias
Source
HERB_v2
Preferred
No
Name
Labd-14-ene, 8,13-epoxy-, (13S)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Oxyde d'epi-13-manoyle
Role
alias
Source
itcmdb_public
Preferred
No
Name
Oxyde d'epi-13-manoyle
Role
alias
Source
HERB_v2
Preferred
No
Name
epi-13-Manoyl oxide
Role
alias
Source
HERB_v2
Preferred
No
Name
epi-13-Manoyl oxide
Role
alias
Source
itcmdb_public
Preferred
No
Name
manoyloxide
Role
alias
Source
TCMBank
Preferred
No
Name
13-epimanoyl oxide
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(3S,4aR,6aS,10aS,10bR)-3-ethenyl-3,4a,7,7,10a-pentamethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromene
Role
alias
Source
HERB_v2
Preferred
No
Name
(3S,6aalpha,10balpha)-Dodecahydro-3,4abeta,7,7,10abeta-pentamethyl-3beta-vinyl-1H-naphtho[2,1-b]pyran
Role
alias
Source
itcmdb_public
Preferred
No
Name
1227-93-6
Role
alias
Source
HERB_v2
Preferred
No
Name
1H-NAPHTHO(2,1-B)PYRAN, 3-ETHENYL-DODECAHYDRO-3,4A,7,7,10A-PENTAMETHYL-, (3S-(3A,4A,A,6A,B,10A,A,10B,B)
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL496057
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL3973400
Role
alias
Source
HERB_v2
Preferred
No

Aliases

Additional names normalized into the restored final schema.

(13R)-8,13-epoxylabd-14-ene13-Epimanoyl oxide13R-manoyl oxide1H-Naphtho[2,1-b]pyran, 3-ethenyldodecahydro-3,4a,7,7,10a-pentamethyl-, [3S-(3.alpha.,4a.alpha.,6a.beta.,10a.alpha.,10b.beta.)]-Epimanoyl oxideLabd-14-ene, 8,13-epoxy-, (13S)-Oxyde d'epi-13-manoyleepi-13-Manoyl oxidemanoyloxide(3S,4aR,6aS,10aS,10bR)-3-ethenyl-3,4a,7,7,10a-pentamethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromene(3S,6aalpha,10balpha)-Dodecahydro-3,4abeta,7,7,10abeta-pentamethyl-3beta-vinyl-1H-naphtho[2,1-b]pyran1227-93-61H-NAPHTHO(2,1-B)PYRAN, 3-ETHENYL-DODECAHYDRO-3,4A,7,7,10A-PENTAMETHYL-, (3S-(3A,4A,A,6A,B,10A,A,10B,B)CHEMBL496057SCHEMBL3973400

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN034427HBIN001235
Npass
NPC105933
Tcmid
135043343538784
Sym Map
SMIT25305
Pub Chem
6432025272142691752338
Tcmbank
TCMBANKIN007374TCMBANKIN018590
Itcmdb Generated
ITX-INGREDIENT-18E9F8C8A8FF

Attributes

Merged source attributes and domain-specific metadata.

Type
Other ingredients
In Ch I
InChI=1S/C20H34O/c1-7-18(4)13-9-16-19(5)12-8-11-17(2,3)15(19)10-14-20(16,6)21-18/h7,15-16H,1,8-14H2,2-6H3/t15-,16+,18-,19-,20+/m0/s1
Mol Wt
290.491
Smiles
CC1(CCCC2(C1CCC3(C2CCC(O3)(C)C=C)C)C)C
Mol Log P
5.742800000000006
Version
v2
In Ch Ikey
IGGWKHQYMAJOHK-HHUCQEJWSA-N
Suppress
0
Num Hdonors
0
Drug Likeness
0.559
Num Hacceptors
1
Isomeric Smiles
C[C@@]1(CC[C@@H]2[C@]3(CCCC([C@@H]3CC[C@]2(O1)C)(C)C)C)C=C
Canonical Smiles
CC1(CCCC2(C1CCC3(C2CCC(O3)(C)C=C)C)C)C
Herb Alias Names
Labd-14-ene, 8,13-epoxy-, (13S)-Epimanoyl oxide13R-manoyl oxide13-Epimanoyl oxide13-epi-Manoyl oxide1H-Naphtho[2,1-b]pyran, 3-ethenyldodecahydro-3,4a,7,7,10a-pentamethyl-, [3S-(3.alpha.,4a.alpha.,6a.beta.,10a.alpha.,10b.beta.)]-(13R)-8,13-epoxylabd-14-eneepi-13-Manoyl oxideOxyde d'epi-13-manoyle
Molecular Weight
290.5 g/mol
Molecular Formula
C20H34O
Molecular Formula
C20H34O
Num Rotatable Bonds
1