ITCMDBv1
IngredientID 16827

Desmanthin-1

C28H24O16

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Herb: 3Ingredient: 1Links: 3
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
16827
Core Entity Id
21872
Source Entity Count
1
Preferred Name
Desmanthin-1
Name En
Pubchem Id
44259450
Smiles Canonical
CC1C(C(C(C(O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C(=C5)O)O)O)O)O
Molecular Formula
C28H24O16
Molecular Weight
616.4840
Inchikey
IXDHJNNHLVGCLC-MXXRNXGISA-N
Inchi
InChI=1S/C28H24O16/c1-8-19(35)23(39)26(43-27(40)10-4-15(33)21(37)16(34)5-10)28(41-8)44-25-22(38)18-12(30)6-11(29)7-17(18)42-24(25)9-2-13(31)20(36)14(32)3-9/h2-8,19,23,26,28-37,39H,1H3/t8-,19-,23+,26+,28-/m0/s1
Isomeric Smiles
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C(=C5)O)O)O)O)O
Cas Id
Ob Score
6.2709
Mol Logp
1.1758
Num H Donors
10
Num H Acceptors
16
Num Rotatable Bonds
5
Drug Likeness
0.1110
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
Myricetin-3-O-(3''-O-Galloyl)-Α-Rhamnopyrano-Side
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Desmanthin-1
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Desmanthin-1
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Desmanthin-1
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Myricetin-3-O-(3''-O-Galloyl)-Α-Rhamnopyrano-Side
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Myricetin-3-O-(3''-O-galloyl)-α-rhamnopyranoside
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Myricetin-3-o-(2''-o-galloyl)-alpha-rhamnopyrano-side
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Myricetin-3-o-(2''-o-galloyl)-alpha-rhamnopyrano-side
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
desmanthin-1
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
myricetin-3-o-(3''-o-galloyl)-α-rhamnopyrano-side
Role
preferred
Source
TCMBank
Preferred
Yes
Name
洋蒲桃叶
Role
TCM_name
Source
TCMBank
Preferred
No
Name
YANG PU TAO YE
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Samalanga Syzygium
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
2''-O-Galloylmyricitrin
Role
alias
Source
HERB_v2
Preferred
No
Name
2''-O-Galloylmyricitrin
Role
alias
Source
itcmdb_public
Preferred
No
Name
56939-52-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
56939-52-7
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS040761013
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS040761013
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL2152656
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL2152656
Role
alias
Source
HERB_v2
Preferred
No
Name
Desmanthin-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
Desmanthin-1
Role
alias
Source
HERB_v2
Preferred
No
Name
FS-8176
Role
alias
Source
itcmdb_public
Preferred
No
Name
FS-8176
Role
alias
Source
HERB_v2
Preferred
No
Name
Gallomyricitrin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Gallomyricitrin
Role
alias
Source
HERB_v2
Preferred
No
Name
NS00097489
Role
alias
Source
itcmdb_public
Preferred
No
Name
NS00097489
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL2963374
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL2963374
Role
alias
Source
HERB_v2
Preferred
No
Name
[(2S,3R,4R,5R,6S)-2-[5,7-dihydroxy-4-oxo-2-(3,4,5-trihydroxyphenyl)chromen-3-yl]oxy-4,5-dihydroxy-6-methyloxan-3-yl] 3,4,5-trihydroxybenzoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
[(2S,3R,4R,5R,6S)-2-[5,7-dihydroxy-4-oxo-2-(3,4,5-trihydroxyphenyl)chromen-3-yl]oxy-4,5-dihydroxy-6-methyloxan-3-yl] 3,4,5-trihydroxybenzoate
Role
alias
Source
HERB_v2
Preferred
No

Aliases

Additional names normalized into the restored final schema.

Myricetin-3-O-(3''-O-Galloyl)-Α-Rhamnopyrano-SideMyricetin-3-O-(3''-O-galloyl)-α-rhamnopyranosideMyricetin-3-o-(2''-o-galloyl)-alpha-rhamnopyrano-side洋蒲桃叶YANG PU TAO YESamalanga Syzygium2''-O-Galloylmyricitrin56939-52-7AKOS040761013CHEMBL2152656FS-8176GallomyricitrinNS00097489SCHEMBL2963374[(2S,3R,4R,5R,6S)-2-[5,7-dihydroxy-4-oxo-2-(3,4,5-trihydroxyphenyl)chromen-3-yl]oxy-4,5-dihydroxy-6-methyloxan-3-yl] 3,4,5-trihydroxybenzoate

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN023465HBIN036098HBIN036100
Npass
NPC152324NPC217387
Tcmid
1517215173
Tcmsp
MOL013206
Sym Map
SMIT13892SMIT16795
Pub Chem
442594505316590
Tcmbank
TCMBANKIN049905TCMBANKIN060159
Etcm Ingredient
Myricetin-3-O-(3''-O-galloyl)-α-rhamnopyranosidedesmanthin-1
Itcmdb Generated
ITX-INGREDIENT-083E028E6A7AITX-INGREDIENT-ACBA98FACDF7ITX-INGREDIENT-B6A80DD8F2B5ITX-INGREDIENT-BB08122F981B

Attributes

Merged source attributes and domain-specific metadata.

Type
Other ingredients
In Ch I
InChI=1S/C28H24O16/c1-8-19(35)23(39)26(43-27(40)10-4-15(33)21(37)16(34)5-10)28(41-8)44-25-22(38)18-12(30)6-11(29)7-17(18)42-24(25)9-2-13(31)20(36)14(32)3-9/h2-8,19,23,26,28-37,39H,1H3/t8-,19-,23+,26+,28-/m0/s1
Mol Wt
616.4840000000005
Smiles
CC1C(C(C(C(O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C(=C5)O)O)O)O)O
Mol Log P
1.175800000000003
Version
v1,v2
In Ch Ikey
IXDHJNNHLVGCLC-MXXRNXGISA-N
Ob Score
6.2708729226.2708736.271
Suppress
0
Tcm Name
洋蒲桃叶
Tcm Name2
YANG PU TAO YE
Mol2 Path
/TCM_database/2007_3d_all/15181.mol2
Reference
1521, 2210, 4100
Num Hdonors
10
Tcm Name En
Samalanga Syzygium
Drug Likeness
0.111
Num Hacceptors
16
Isomeric Smiles
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C(=C5)O)O)O)O)O
Molecule Weight
616.52
Canonical Smiles
CC1C(C(C(C(O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C(=C5)O)O)O)O)O
Herb Alias Names
56939-52-7Gallomyricitrin2''-O-Galloylmyricitrin[(2S,3R,4R,5R,6S)-2-[5,7-dihydroxy-4-oxo-2-(3,4,5-trihydroxyphenyl)chromen-3-yl]oxy-4,5-dihydroxy-6-methyloxan-3-yl] 3,4,5-trihydroxybenzoateSCHEMBL2963374CHEMBL2152656AKOS040761013FS-8176NS00097489
Molecular Weight
616.110
Molecular Weight
616.5 g/mol
Molecular Formula
C28H24O16
Molecular Formula
C28H24O16
Molecular Formula
C28H24O16
Num Rotatable Bonds
5
Fda Maximum Daily Dose (Fdamdd)
0.1100.196
Quantitative Estimate Of Drug Likeness（Qed）
0.111