ITCMDBv1
IngredientID 33815

Squamocin

C37H66O7

Back to Browse

Relationship Network

Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.

Click a node to open it in a new tab
Herb: 4Ingredient: 1Links: 4
Arranging relationship network...

Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
33815
Core Entity Id
40783
Source Entity Count
1
Preferred Name
Squamocin
Name En
Pubchem Id
441612
Smiles Canonical
CCCCCCC(CCCC(C1CCC(O1)C2CCC(O2)C(CCCCCCCCCCCCC3=CC(OC3=O)C)O)O)O
Molecular Formula
C37H66O7
Molecular Weight
622.9280
Inchikey
DAEFUOXKPZLQMM-AUDZWCKFSA-N
Inchi
InChI=1S/C37H66O7/c1-3-4-5-15-19-30(38)20-17-22-32(40)34-24-26-36(44-34)35-25-23-33(43-35)31(39)21-16-13-11-9-7-6-8-10-12-14-18-29-27-28(2)42-37(29)41/h27-28,30-36,38-40H,3-26H2,1-2H3/t28-,30-,31+,32-,33+,34+,35+,36+/m0/s1
Isomeric Smiles
CCCCCC[C@@H](CCC[C@@H]([C@H]1CC[C@@H](O1)[C@H]2CC[C@@H](O2)[C@@H](CCCCCCCCCCCCC3=C[C@@H](OC3=O)C)O)O)O
Cas Id
Ob Score
Mol Logp
7.8579
Num H Donors
3
Num H Acceptors
7
Num Rotatable Bonds
25
Drug Likeness
0.0700
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
Squamocin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Squamocin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Squamocin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
squamocin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(+)-Squamocin
Role
alias
Source
itcmdb_public
Preferred
No
Name
(+)-Squamocin
Role
alias
Source
HERB_v2
Preferred
No
Name
(2S)-4-[(13R)-13-[(2R,5R)-5-[(2R,5R)-5-[(1S,5S)-1,5-dihydroxyundecyl]oxolan-2-yl]oxolan-2-yl]-13-hydroxytridecyl]-2-methyl-2H-furan-5-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2S)-4-[(13R)-13-[(2R,5R)-5-[(2R,5R)-5-[(1S,5S)-1,5-dihydroxyundecyl]oxolan-2-yl]oxolan-2-yl]-13-hydroxytridecyl]-2-methyl-2H-furan-5-one
Role
alias
Source
HERB_v2
Preferred
No
Name
120298-30-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
120298-30-8
Role
alias
Source
HERB_v2
Preferred
No
Name
2(5H)-Furanone, 3-(13-(5'-(1,5-dimethylundecyl)octahydro(2,2'-bifuran)-5-yl)-13-hydroxytridecyl)-5-methyl-
Role
alias
Source
HERB_v2
Preferred
No
Name
2(5H)-Furanone, 3-(13-(5'-(1,5-dimethylundecyl)octahydro(2,2'-bifuran)-5-yl)-13-hydroxytridecyl)-5-methyl-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Annonin I
Role
alias
Source
HERB_v2
Preferred
No
Name
Annonin I
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:9246
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:9246
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL41177
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL41177
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID80152793
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID80152793
Role
alias
Source
HERB_v2
Preferred
No
Name
Squamocin A
Role
alias
Source
HERB_v2
Preferred
No
Name
Squamocin A
Role
alias
Source
itcmdb_public
Preferred
No

Aliases

Additional names normalized into the restored final schema.

(+)-Squamocin(2S)-4-[(13R)-13-[(2R,5R)-5-[(2R,5R)-5-[(1S,5S)-1,5-dihydroxyundecyl]oxolan-2-yl]oxolan-2-yl]-13-hydroxytridecyl]-2-methyl-2H-furan-5-one120298-30-82(5H)-Furanone, 3-(13-(5'-(1,5-dimethylundecyl)octahydro(2,2'-bifuran)-5-yl)-13-hydroxytridecyl)-5-methyl-Annonin ICHEBI:9246CHEMBL41177DTXSID80152793Squamocin A

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN044658
Npass
NPC9678
Tcmid
20224
Pub Chem
441612
Tcmbank
TCMBANKIN035297
Etcm Ingredient
Squamocin
Itcmdb Generated
ITX-INGREDIENT-F512B585947B

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C37H66O7/c1-3-4-5-15-19-30(38)20-17-22-32(40)34-24-26-36(44-34)35-25-23-33(43-35)31(39)21-16-13-11-9-7-6-8-10-12-14-18-29-27-28(2)42-37(29)41/h27-28,30-36,38-40H,3-26H2,1-2H3/t28-,30-,31+,32-,33+,34+,35+,36+/m0/s1
Mol Wt
622.9280000000008
Smiles
CCCCCCC(CCCC(C1CCC(O1)C2CCC(O2)C(CCCCCCCCCCCCC3=CC(OC3=O)C)O)O)O
Mol Log P
7.857900000000008
In Ch Ikey
DAEFUOXKPZLQMM-AUDZWCKFSA-N
Num Hdonors
3
Drug Likeness
0.07
Num Hacceptors
7
Isomeric Smiles
CCCCCC[C@@H](CCC[C@@H]([C@H]1CC[C@@H](O1)[C@H]2CC[C@@H](O2)[C@@H](CCCCCCCCCCCCC3=C[C@@H](OC3=O)C)O)O)O
Canonical Smiles
CCCCCCC(CCCC(C1CCC(O1)C2CCC(O2)C(CCCCCCCCCCCCC3=CC(OC3=O)C)O)O)O
Herb Alias Names
120298-30-8Squamocin AAnnonin I(2S)-4-[(13R)-13-[(2R,5R)-5-[(2R,5R)-5-[(1S,5S)-1,5-dihydroxyundecyl]oxolan-2-yl]oxolan-2-yl]-13-hydroxytridecyl]-2-methyl-2H-furan-5-oneCHEMBL41177CHEBI:9246DTXSID80152793(+)-Squamocin2(5H)-Furanone, 3-(13-(5'-(1,5-dimethylundecyl)octahydro(2,2'-bifuran)-5-yl)-13-hydroxytridecyl)-5-methyl-
Molecular Weight
622.480
Molecular Weight
622.9 g/mol
Molecular Formula
C37H66O7
Molecular Formula
C37H66O7
Molecular Formula
C37H66O7
Num Rotatable Bonds
25
Fda Maximum Daily Dose (Fdamdd)
0.605
Quantitative Estimate Of Drug Likeness（Qed）
0.081