ITCMDBv1
IngredientID 25598

Maniladiol 3-o-myristate

C44H76O3

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Herb: 1Ingredient: 1Links: 1
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
25598
Core Entity Id
31647
Source Entity Count
1
Preferred Name
Maniladiol 3-o-myristate
Name En
Pubchem Id
11017737
Smiles Canonical
CCCCCCCCCCCCCC(=O)OC1CCC2(C(C1(C)C)CCC3(C2CC=C4C3(CC(C5(C4CC(CC5)(C)C)C)O)C)C)C
Molecular Formula
C44H76O3
Molecular Weight
653.0890
Inchikey
XQMZNCFIEZVHBU-UVOYCXMHSA-N
Inchi
InChI=1S/C44H76O3/c1-10-11-12-13-14-15-16-17-18-19-20-21-38(46)47-37-25-26-42(7)34(40(37,4)5)24-27-43(8)35(42)23-22-32-33-30-39(2,3)28-29-41(33,6)36(45)31-44(32,43)9/h22,33-37,45H,10-21,23-31H2,1-9H3/t33-,34-,35+,36-,37-,41-,42-,43+,44+/m0/s1
Isomeric Smiles
CCCCCCCCCCCCCC(=O)O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]3([C@@H]2CC=C4[C@]3(C[C@@H]([C@@]5([C@H]4CC(CC5)(C)C)C)O)C)C)C
Cas Id
Ob Score
Mol Logp
12.3917
Num H Donors
1
Num H Acceptors
3
Num Rotatable Bonds
13
Drug Likeness
0.1220
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
Maniladiol 3-O-myristate
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Maniladiol 3-o-myristate
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Maniladiol 3-o-myristate
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
塞尔维亚蓍草
Role
TCM_name
Source
TCMBank
Preferred
No
Name
SAI ER WEI YA SHI CAO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Serbian Yarrow
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
((3S,4aR,6aR,6bS,8S,8aS,12aS,14aR,14bR)-8-Hydroxy-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl) tetradecanoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
((3S,4aR,6aR,6bS,8S,8aS,12aS,14aR,14bR)-8-Hydroxy-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl) tetradecanoate
Role
alias
Source
HERB_v2
Preferred
No
Name
161405-92-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
161405-92-1
Role
alias
Source
HERB_v2
Preferred
No
Name
Manaliadiol 3-myristate
Role
alias
Source
itcmdb_public
Preferred
No
Name
Manaliadiol 3-myristate
Role
alias
Source
HERB_v2
Preferred
No
Name
Maniladiol-3-o-myristate
Role
alias
Source
itcmdb_public
Preferred
No
Name
Maniladiol-3-o-myristate
Role
alias
Source
HERB_v2
Preferred
No
Name
Olean-12-ene-3,16-diol, 3-tetradecanoate, (3beta,16beta)-
Role
alias
Source
HERB_v2
Preferred
No
Name
Olean-12-ene-3,16-diol, 3-tetradecanoate, (3beta,16beta)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
T29C9ZB4NQ
Role
alias
Source
itcmdb_public
Preferred
No
Name
T29C9ZB4NQ
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-T29C9ZB4NQ
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-T29C9ZB4NQ
Role
alias
Source
HERB_v2
Preferred
No

Aliases

Additional names normalized into the restored final schema.

塞尔维亚蓍草SAI ER WEI YA SHI CAOSerbian Yarrow((3S,4aR,6aR,6bS,8S,8aS,12aS,14aR,14bR)-8-Hydroxy-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl) tetradecanoate161405-92-1Manaliadiol 3-myristateManiladiol-3-o-myristateOlean-12-ene-3,16-diol, 3-tetradecanoate, (3beta,16beta)-T29C9ZB4NQUNII-T29C9ZB4NQ

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN034411
Tcmid
13491
Pub Chem
11017737
Tcmbank
TCMBANKIN049899

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C44H76O3/c1-10-11-12-13-14-15-16-17-18-19-20-21-38(46)47-37-25-26-42(7)34(40(37,4)5)24-27-43(8)35(42)23-22-32-33-30-39(2,3)28-29-41(33,6)36(45)31-44(32,43)9/h22,33-37,45H,10-21,23-31H2,1-9H3/t33-,34-,35+,36-,37-,41-,42-,43+,44+/m0/s1
Mol Wt
653.0890000000002
Mol Log P
12.39169999999998
In Ch Ikey
XQMZNCFIEZVHBU-UVOYCXMHSA-N
Tcm Name
塞尔维亚蓍草
Tcm Name2
SAI ER WEI YA SHI CAO
Mol2 Path
/TCM_database/2007_3d_all/13498.mol2
Reference
2545
Num Hdonors
1
Tcm Name En
Serbian Yarrow
Drug Likeness
0.122
Num Hacceptors
3
Isomeric Smiles
CCCCCCCCCCCCCC(=O)O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]3([C@@H]2CC=C4[C@]3(C[C@@H]([C@@]5([C@H]4CC(CC5)(C)C)C)O)C)C)C
Canonical Smiles
CCCCCCCCCCCCCC(=O)OC1CCC2(C(C1(C)C)CCC3(C2CC=C4C3(CC(C5(C4CC(CC5)(C)C)C)O)C)C)C
Herb Alias Names
Maniladiol-3-o-myristateManaliadiol 3-myristateT29C9ZB4NQUNII-T29C9ZB4NQ161405-92-1((3S,4aR,6aR,6bS,8S,8aS,12aS,14aR,14bR)-8-Hydroxy-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl) tetradecanoateOlean-12-ene-3,16-diol, 3-tetradecanoate, (3beta,16beta)-OLEAN-12-ENE-3,16-DIOL, 3-TETRADECANOATE, (3.BETA.,16.BETA.)-
Molecular Formula
C44H76O3
Num Rotatable Bonds
13