ITCMDBv1
IngredientID 20013

Gentiodelphin

C51H53O28+

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Herb: 1Ingredient: 1Links: 1
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
20013
Core Entity Id
25423
Source Entity Count
1
Preferred Name
Gentiodelphin
Name En
Pubchem Id
11979365
Smiles Canonical
C1=CC(=C(C=C1C=CC(=O)OCC2C(C(C(C(O2)OC3=CC(=CC(=C3O)O)C4=C(C=C5C(=CC(=CC5=[O+]4)O)OC6C(C(C(C(O6)COC(=O)C=CC7=CC(=C(C=C7)O)O)O)O)O)OC8C(C(C(C(O8)CO)O)O)O)O)O)O)O)O
Molecular Formula
C51H53O28+
Molecular Weight
1113.9570
Inchikey
CMHKKALEZOJWDP-JXKRDHHRSA-O
Inchi
InChI=1S/C51H52O28/c52-16-33-39(62)42(65)45(68)51(77-33)76-32-15-23-29(13-22(53)14-30(23)74-49-46(69)43(66)40(63)34(78-49)17-71-36(59)7-3-19-1-5-24(54)26(56)9-19)73-48(32)21-11-28(58)38(61)31(12-21)75-50-47(70)44(67)41(64)35(79-50)18-72-37(60)8-4-20-2-6-25(55)27(57)10-20/h1-15,33-35,39-47,49-52,62-70H,16-18H2,(H6-,53,54,55,56,57,58,59,60,61)/p+1/t33-,34-,35-,39-,40-,41-,42+,43+,44+,45-,46-,47-,49-,50-,51-/m1/s1
Isomeric Smiles
C1=CC(=C(C=C1/C=C/C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC(=CC(=C3O)O)C4=C(C=C5C(=CC(=CC5=[O+]4)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)COC(=O)/C=C/C7=CC(=C(C=C7)O)O)O)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)O)O)O)O
Cas Id
Ob Score
Mol Logp
-1.6152
Num H Donors
17
Num H Acceptors
27
Num Rotatable Bonds
16
Drug Likeness
0.0230
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
Gentiodelphin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Gentiodelphin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Gentiodelphin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
gentiodelphin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
((2R,3S,4S,5R,6S)-6-(5-(5-((2S,3R,4S,5S,6R)-6-(((E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl)oxymethyl)-3,4,5-trihydroxyoxan-2-yl)oxy-7-hydroxy-3-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxychromenylium-2-yl)-2,3-dihydroxyphenoxy)-3,4,5-trihydroxyoxan-2-yl)methyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
Role
alias
Source
HERB_v2
Preferred
No
Name
((2R,3S,4S,5R,6S)-6-(5-(5-((2S,3R,4S,5S,6R)-6-(3-(3,4-dihydroxyphenyl)prop-2-enoyloxymethyl)-3,4,5-trihydroxyoxan-2-yl)oxy-7-hydroxy-3-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxychromenylium-2-yl)-2,3-dihydroxyphenoxy)-3,4,5-trihydroxyoxan-2-yl)methyl 3-(3,4-dihydroxyphenyl)prop-2-enoate
Role
alias
Source
HERB_v2
Preferred
No
Name
C08641
Role
alias
Source
HERB_v2
Preferred
No
Name
C08641
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:5319
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:5319
Role
alias
Source
itcmdb_public
Preferred
No
Name
Q27106716
Role
alias
Source
itcmdb_public
Preferred
No
Name
Q27106716
Role
alias
Source
HERB_v2
Preferred
No
Name
[(2R,3S,4S,5R,6S)-6-[5-[5-[(2S,3R,4S,5S,6R)-6-[3-(3,4-Dihydroxyphenyl)prop-2-enoyloxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-7-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromenylium-2-yl]-2,3-dihydroxyphenoxy]-3,4,5-trihydroxyoxan-2-yl]methyl 3-(3,4-dihydroxyphenyl)prop-2-enoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
[(2R,3S,4S,5R,6S)-6-[5-[5-[(2S,3R,4S,5S,6R)-6-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-7-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromenylium-2-yl]-2,3-dihydroxyphenoxy]-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
Role
alias
Source
itcmdb_public
Preferred
No

Aliases

Additional names normalized into the restored final schema.

((2R,3S,4S,5R,6S)-6-(5-(5-((2S,3R,4S,5S,6R)-6-(((E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl)oxymethyl)-3,4,5-trihydroxyoxan-2-yl)oxy-7-hydroxy-3-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxychromenylium-2-yl)-2,3-dihydroxyphenoxy)-3,4,5-trihydroxyoxan-2-yl)methyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate((2R,3S,4S,5R,6S)-6-(5-(5-((2S,3R,4S,5S,6R)-6-(3-(3,4-dihydroxyphenyl)prop-2-enoyloxymethyl)-3,4,5-trihydroxyoxan-2-yl)oxy-7-hydroxy-3-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxychromenylium-2-yl)-2,3-dihydroxyphenoxy)-3,4,5-trihydroxyoxan-2-yl)methyl 3-(3,4-dihydroxyphenyl)prop-2-enoateC08641CHEBI:5319Q27106716[(2R,3S,4S,5R,6S)-6-[5-[5-[(2S,3R,4S,5S,6R)-6-[3-(3,4-Dihydroxyphenyl)prop-2-enoyloxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-7-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromenylium-2-yl]-2,3-dihydroxyphenoxy]-3,4,5-trihydroxyoxan-2-yl]methyl 3-(3,4-dihydroxyphenyl)prop-2-enoate[(2R,3S,4S,5R,6S)-6-[5-[5-[(2S,3R,4S,5S,6R)-6-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-7-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromenylium-2-yl]-2,3-dihydroxyphenoxy]-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN027507
Tcmid
8301
Pub Chem
1197936544256882
Tcmbank
TCMBANKIN043457
Etcm Ingredient
Gentiodelphin
Itcmdb Generated
ITX-INGREDIENT-9A774C200DC9

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C51H52O28/c52-16-33-39(62)42(65)45(68)51(77-33)76-32-15-23-29(13-22(53)14-30(23)74-49-46(69)43(66)40(63)34(78-49)17-71-36(59)7-3-19-1-5-24(54)26(56)9-19)73-48(32)21-11-28(58)38(61)31(12-21)75-50-47(70)44(67)41(64)35(79-50)18-72-37(60)8-4-20-2-6-25(55)27(57)10-20/h1-15,33-35,39-47,49-52,62-70H,16-18H2,(H6-,53,54,55,56,57,58,59,60,61)/p+1/t33-,34-,35-,39-,40-,41-,42+,43+,44+,45-,46-,47-,49-,50-,51-/m1/s1
Mol Wt
1113.957000000001
Smiles
C1=CC(=C(C=C1C=CC(=O)OCC2C(C(C(C(O2)OC3=CC(=CC(=C3O)O)C4=C(C=C5C(=CC(=CC5=[O+]4)O)OC6C(C(C(C(O6)COC(=O)C=CC7=CC(=C(C=C7)O)O)O)O)O)OC8C(C(C(C(O8)CO)O)O)O)O)O)O)O)O
Mol Log P
-1.6152
In Ch Ikey
CMHKKALEZOJWDP-JXKRDHHRSA-O
Mol2 Path
/TCM_database/2003_3d_all/3299.mol2
Reference
658
Num Hdonors
17
Drug Likeness
0.023
Num Hacceptors
27
Isomeric Smiles
C1=CC(=C(C=C1/C=C/C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC(=CC(=C3O)O)C4=C(C=C5C(=CC(=CC5=[O+]4)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)COC(=O)/C=C/C7=CC(=C(C=C7)O)O)O)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)O)O)O)O
Canonical Smiles
C1=CC(=C(C=C1C=CC(=O)OCC2C(C(C(C(O2)OC3=CC(=CC(=C3O)O)C4=C(C=C5C(=CC(=CC5=[O+]4)O)OC6C(C(C(C(O6)COC(=O)C=CC7=CC(=C(C=C7)O)O)O)O)O)OC8C(C(C(C(O8)CO)O)O)O)O)O)O)O)O
Herb Alias Names
((2R,3S,4S,5R,6S)-6-(5-(5-((2S,3R,4S,5S,6R)-6-(((E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl)oxymethyl)-3,4,5-trihydroxyoxan-2-yl)oxy-7-hydroxy-3-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxychromenylium-2-yl)-2,3-dihydroxyphenoxy)-3,4,5-trihydroxyoxan-2-yl)methyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate[(2R,3S,4S,5R,6S)-6-[5-[5-[(2S,3R,4S,5S,6R)-6-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-7-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromenylium-2-yl]-2,3-dihydroxyphenoxy]-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoateCHEBI:5319((2R,3S,4S,5R,6S)-6-(5-(5-((2S,3R,4S,5S,6R)-6-(3-(3,4-dihydroxyphenyl)prop-2-enoyloxymethyl)-3,4,5-trihydroxyoxan-2-yl)oxy-7-hydroxy-3-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxychromenylium-2-yl)-2,3-dihydroxyphenoxy)-3,4,5-trihydroxyoxan-2-yl)methyl 3-(3,4-dihydroxyphenyl)prop-2-enoate[(2R,3S,4S,5R,6S)-6-[5-[5-[(2S,3R,4S,5S,6R)-6-[3-(3,4-Dihydroxyphenyl)prop-2-enoyloxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-7-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromenylium-2-yl]-2,3-dihydroxyphenoxy]-3,4,5-trihydroxyoxan-2-yl]methyl 3-(3,4-dihydroxyphenyl)prop-2-enoateC08641Q27106716
Molecular Weight
1113.270
Molecular Weight
1113.9 g/mol
Molecular Formula
C51H53O28+
Molecular Formula
C51H53O28+
Molecular Formula
C51H53O28+
Num Rotatable Bonds
16
Fda Maximum Daily Dose (Fdamdd)
0.005
Quantitative Estimate Of Drug Likeness（Qed）
0.023