ITCMDBv1
IngredientID 34794

Tellimagrandinii

C41H30O26

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Relationship Network

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

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Herb: 8Ingredient: 1Target: 12Links: 20
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
34794
Core Entity Id
41864
Source Entity Count
1
Preferred Name
Tellimagrandinii
Name En
Pubchem Id
11766372
Smiles Canonical
C1C2C(C(C(C(O2)OC(=O)C3=CC(=C(C(=C3)O)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C(=C5)O)O)O)OC(=O)C6=CC(=C(C(=C6C7=C(C(=C(C=C7C(=O)O1)O)O)O)O)O)O
Molecular Formula
C41H30O26
Molecular Weight
938.6650
Inchikey
JCGHAEBIBSEQAD-WZASNERQSA-N
Inchi
InChI=1S/C41H30O26/c42-15-1-10(2-16(43)26(15)50)36(57)65-34-33-23(9-62-39(60)13-7-21(48)29(53)31(55)24(13)25-14(40(61)64-33)8-22(49)30(54)32(25)56)63-41(67-38(59)12-5-19(46)28(52)20(47)6-12)35(34)66-37(58)11-3-17(44)27(51)18(45)4-11/h1-8,23,33-35,41-56H,9H2/t23-,33-,34+,35-,41?/m1/s1
Isomeric Smiles
C1[C@@H]2[C@H]([C@@H]([C@H](C(O2)OC(=O)C3=CC(=C(C(=C3)O)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C(=C5)O)O)O)OC(=O)C6=CC(=C(C(=C6C7=C(C(=C(C=C7C(=O)O1)O)O)O)O)O)O
Cas Id
Ob Score
10.4540
Mol Logp
1.6665
Num H Donors
15
Num H Acceptors
26
Num Rotatable Bonds
6
Drug Likeness
0.0650
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
Tellimagrandinii
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Tellimagrandinii
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Tellimagrandinii
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
tellimagrandin II
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
tellimagrandinII
Role
preferred
Source
TCMBank
Preferred
Yes
Name
BDBM50269544
Role
alias
Source
TCMBank
Preferred
No
Name
BDBM50269544
Role
alias
Source
itcmdb_public
Preferred
No
Name
BDBM50269544
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL510512
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL510512
Role
alias
Source
TCMBank
Preferred
No
Name
CHEMBL510512
Role
alias
Source
HERB_v2
Preferred
No
Name
D0E6SO
Role
alias
Source
TCMBank
Preferred
No
Name
[(10R,11S,12R,15R)-3,4,5,21,22,23-hexahydroxy-8,18-dioxo-12,13-bis[(3,4,5-trihydroxybenzoyl)oxy]-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaen-11-yl] 3,4,5-trihydroxybenzoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
[(10R,11S,12R,15R)-3,4,5,21,22,23-hexahydroxy-8,18-dioxo-12,13-bis[(3,4,5-trihydroxybenzoyl)oxy]-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaen-11-yl] 3,4,5-trihydroxybenzoate
Role
alias
Source
HERB_v2
Preferred
No
Name
tellimagrandin ii
Role
alias
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

tellimagrandin IIBDBM50269544CHEMBL510512D0E6SO[(10R,11S,12R,15R)-3,4,5,21,22,23-hexahydroxy-8,18-dioxo-12,13-bis[(3,4,5-trihydroxybenzoyl)oxy]-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaen-11-yl] 3,4,5-trihydroxybenzoate

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN045846
Npass
NPC261411
Tcmid
32004
Tcmsp
MOL010714
Sym Map
SMIT11718SMIT19485
Tcm Id
11939119401194117285172861728725009602
Pub Chem
11766372
Tcmbank
TCMBANKIN030843
Etcm Ingredient
tellimagrandin IItellimagrandinII
Itcmdb Generated
ITX-INGREDIENT-CC579E015393ITX-INGREDIENT-D72EE83F5405

Attributes

Merged source attributes and domain-specific metadata.

Type
Other ingredients
In Ch I
InChI=1S/C41H30O26/c42-15-1-10(2-16(43)26(15)50)36(57)65-34-33-23(9-62-39(60)13-7-21(48)29(53)31(55)24(13)25-14(40(61)64-33)8-22(49)30(54)32(25)56)63-41(67-38(59)12-5-19(46)28(52)20(47)6-12)35(34)66-37(58)11-3-17(44)27(51)18(45)4-11/h1-8,23,33-35,41-56H,9H2/t23-,33-,34+,35-,41?/m1/s1
Mol Wt
938.6650000000004
Smiles
C1C2C(C(C(C(O2)OC(=O)C3=CC(=C(C(=C3)O)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C(=C5)O)O)O)OC(=O)C6=CC(=C(C(=C6C7=C(C(=C(C=C7C(=O)O1)O)O)O)O)O)O
Mol Log P
1.666500000000005
Version
v1,v2
In Ch Ikey
JCGHAEBIBSEQAD-WZASNERQSA-N
Ob Score
10.45410.4541806410.454181
Suppress
0
Num Hdonors
15
Drug Likeness
0.065
Num Hacceptors
26
Isomeric Smiles
C1[C@@H]2[C@H]([C@@H]([C@H](C(O2)OC(=O)C3=CC(=C(C(=C3)O)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C(=C5)O)O)O)OC(=O)C6=CC(=C(C(=C6C7=C(C(=C(C=C7C(=O)O1)O)O)O)O)O)O
Molecule Weight
938.7
Canonical Smiles
C1C2C(C(C(C(O2)OC(=O)C3=CC(=C(C(=C3)O)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C(=C5)O)O)O)OC(=O)C6=CC(=C(C(=C6C7=C(C(=C(C=C7C(=O)O1)O)O)O)O)O)O
Herb Alias Names
CHEMBL510512BDBM50269544[(10R,11S,12R,15R)-3,4,5,21,22,23-hexahydroxy-8,18-dioxo-12,13-bis[(3,4,5-trihydroxybenzoyl)oxy]-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaen-11-yl] 3,4,5-trihydroxybenzoate
Molecular Weight
938.100
Molecular Weight
938.7 g/mol
Molecular Formula
C41H30O26
Molecular Formula
C41H30O26
Molecular Formula
C41H30O26
Num Rotatable Bonds
6
Fda Maximum Daily Dose (Fdamdd)
0.0070.008
Quantitative Estimate Of Drug Likeness（Qed）
0.065