ITCMDBv1
IngredientID 14667

Cis-goniothalamicin

C35H64O7

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Relationship Network

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Herb: 2Ingredient: 1Links: 2
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
14667
Core Entity Id
19469
Source Entity Count
1
Preferred Name
Cis-goniothalamicin
Name En
Pubchem Id
10722235
Smiles Canonical
CCCCCCCCCCCCCCC(C1CCC(O1)C(CCC(CCCCCC(CC2=CC(OC2=O)C)O)O)O)O
Molecular Formula
C35H64O7
Molecular Weight
596.8900
Inchikey
NBVJDUCRUAUMAA-SWXNGZDQSA-N
Inchi
InChI=1S/C35H64O7/c1-3-4-5-6-7-8-9-10-11-12-13-17-20-31(38)33-23-24-34(42-33)32(39)22-21-29(36)18-15-14-16-19-30(37)26-28-25-27(2)41-35(28)40/h25,27,29-34,36-39H,3-24,26H2,1-2H3/t27-,29+,30+,31-,32+,33-,34+/m0/s1
Isomeric Smiles
CCCCCCCCCCCCCC[C@@H]([C@@H]1CC[C@@H](O1)[C@@H](CC[C@@H](CCCCC[C@H](CC2=C[C@@H](OC2=O)C)O)O)O)O
Cas Id
Ob Score
Mol Logp
7.0613
Num H Donors
4
Num H Acceptors
7
Num Rotatable Bonds
26
Drug Likeness
0.0620
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
Cis-goniothalamicin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Cis-goniothalamicin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
cis-Goniothalamicin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
cis-goniothalamicin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(5S)-5-Methyl-3-[(2R,8R,11R)-2,8,11-trihydroxy-11-[(2R,5S)-tetrahydro-5-[(1S)-1-hydroxypentadecyl]-2-furanyl]undecyl]-2(5H)-furanone
Role
alias
Source
HERB_v2
Preferred
No
Name
(5S)-5-Methyl-3-[(2R,8R,11R)-2,8,11-trihydroxy-11-[(2R,5S)-tetrahydro-5-[(1S)-1-hydroxypentadecyl]-2-furanyl]undecyl]-2(5H)-furanone
Role
alias
Source
itcmdb_public
Preferred
No
Name
(5S)-5-methyl-3-[(2R,8R,11R)-2,8,11-trihydroxy-11-[(2R,5S)-5-[(1S)-1-hydroxypentadecyl]oxolan-2-yl]undecyl]-2,5-dihydrofuran-2-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(5S)-5-methyl-3-[(2R,8R,11R)-2,8,11-trihydroxy-11-[(2R,5S)-5-[(1S)-1-hydroxypentadecyl]oxolan-2-yl]undecyl]-2,5-dihydrofuran-2-one
Role
alias
Source
HERB_v2
Preferred
No
Name
2(5H)-Furanone, 5-methyl-3-[(2R,8R,11R)-2,8,11-trihydroxy-11-[(2R,5S)-tetrahydro-5-[(1S)-1-hydroxypentadecyl]-2-furanyl]undecyl]-, (5S)-
Role
alias
Source
HERB_v2
Preferred
No
Name
2(5H)-Furanone, 5-methyl-3-[(2R,8R,11R)-2,8,11-trihydroxy-11-[(2R,5S)-tetrahydro-5-[(1S)-1-hydroxypentadecyl]-2-furanyl]undecyl]-, (5S)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL448532
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL448532
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID901102266
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID901102266
Role
alias
Source
itcmdb_public
Preferred
No
Name
Goniothalamicin, cis-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Goniothalamicin, cis-
Role
alias
Source
HERB_v2
Preferred
No
Name
XTZ3U5C99L
Role
alias
Source
HERB_v2
Preferred
No
Name
XTZ3U5C99L
Role
alias
Source
itcmdb_public
Preferred
No

Aliases

Additional names normalized into the restored final schema.

(5S)-5-Methyl-3-[(2R,8R,11R)-2,8,11-trihydroxy-11-[(2R,5S)-tetrahydro-5-[(1S)-1-hydroxypentadecyl]-2-furanyl]undecyl]-2(5H)-furanone(5S)-5-methyl-3-[(2R,8R,11R)-2,8,11-trihydroxy-11-[(2R,5S)-5-[(1S)-1-hydroxypentadecyl]oxolan-2-yl]undecyl]-2,5-dihydrofuran-2-one2(5H)-Furanone, 5-methyl-3-[(2R,8R,11R)-2,8,11-trihydroxy-11-[(2R,5S)-tetrahydro-5-[(1S)-1-hydroxypentadecyl]-2-furanyl]undecyl]-, (5S)-CHEMBL448532DTXSID901102266Goniothalamicin, cis-XTZ3U5C99L

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN020858
Npass
NPC232555
Tcmid
8945
Pub Chem
10722235
Tcmbank
TCMBANKIN023244
Etcm Ingredient
cis-Goniothalamicin
Itcmdb Generated
ITX-INGREDIENT-BD7091A2C39B

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C35H64O7/c1-3-4-5-6-7-8-9-10-11-12-13-17-20-31(38)33-23-24-34(42-33)32(39)22-21-29(36)18-15-14-16-19-30(37)26-28-25-27(2)41-35(28)40/h25,27,29-34,36-39H,3-24,26H2,1-2H3/t27-,29+,30+,31-,32+,33-,34+/m0/s1
Mol Wt
596.8900000000006
Smiles
CCCCCCCCCCCCCCC(C1CCC(O1)C(CCC(CCCCCC(CC2=CC(OC2=O)C)O)O)O)O
Mol Log P
7.06130000000001
In Ch Ikey
NBVJDUCRUAUMAA-SWXNGZDQSA-N
Num Hdonors
4
Drug Likeness
0.062
Num Hacceptors
7
Isomeric Smiles
CCCCCCCCCCCCCC[C@@H]([C@@H]1CC[C@@H](O1)[C@@H](CC[C@@H](CCCCC[C@H](CC2=C[C@@H](OC2=O)C)O)O)O)O
Canonical Smiles
CCCCCCCCCCCCCCC(C1CCC(O1)C(CCC(CCCCCC(CC2=CC(OC2=O)C)O)O)O)O
Herb Alias Names
(5S)-5-Methyl-3-[(2R,8R,11R)-2,8,11-trihydroxy-11-[(2R,5S)-tetrahydro-5-[(1S)-1-hydroxypentadecyl]-2-furanyl]undecyl]-2(5H)-furanoneGoniothalamicin, cis-XTZ3U5C99LCHEMBL448532DTXSID901102266(5S)-5-methyl-3-[(2R,8R,11R)-2,8,11-trihydroxy-11-[(2R,5S)-5-[(1S)-1-hydroxypentadecyl]oxolan-2-yl]undecyl]-2,5-dihydrofuran-2-one2(5H)-Furanone, 5-methyl-3-[(2R,8R,11R)-2,8,11-trihydroxy-11-[(2R,5S)-tetrahydro-5-[(1S)-1-hydroxypentadecyl]-2-furanyl]undecyl]-, (5S)-
Molecular Weight
596.470
Molecular Weight
596.9 g/mol
Molecular Formula
C35H64O7
Molecular Formula
C35H64O7
Molecular Formula
C35H64O7
Num Rotatable Bonds
26
Fda Maximum Daily Dose (Fdamdd)
0.665
Quantitative Estimate Of Drug Likeness（Qed）
0.070