ITCMDBv1
IngredientID 25604

Manniflavanone

C30H22O13

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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: 3Ingredient: 1Links: 3
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
25604
Core Entity Id
31654
Source Entity Count
1
Preferred Name
Manniflavanone
Name En
Pubchem Id
198549
Smiles Canonical
C1=CC(=C(C=C1C2C(C(=O)C3=C(C=C(C=C3O2)O)O)C4=C5C(=C(C=C4O)O)C(=O)C(C(O5)C6=CC(=C(C=C6)O)O)O)O)O
Molecular Formula
C30H22O13
Molecular Weight
590.4930
Inchikey
UKRJEVDCOVVSAB-BENTYHEHSA-N
Inchi
InChI=1S/C30H22O13/c31-12-7-17(36)21-20(8-12)42-28(10-1-3-13(32)15(34)5-10)24(25(21)39)22-18(37)9-19(38)23-26(40)27(41)29(43-30(22)23)11-2-4-14(33)16(35)6-11/h1-9,24,27-29,31-38,41H/t24-,27-,28+,29+/m0/s1
Isomeric Smiles
C1=CC(=C(C=C1[C@@H]2[C@H](C(=O)C3=C(C=C(C=C3O2)O)O)C4=C5C(=C(C=C4O)O)C(=O)[C@@H]([C@H](O5)C6=CC(=C(C=C6)O)O)O)O)O
Cas Id
Ob Score
Mol Logp
3.1089
Num H Donors
9
Num H Acceptors
13
Num Rotatable Bonds
3
Drug Likeness
0.1560
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
Manniflavanone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Manniflavanone
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Manniflavanone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
manniflavanone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(2R,3R)-2-(3,4-dihydroxyphenyl)-8-[(2S,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-2,3-dihydrochromen-3-yl]-3,5,7-trihydroxy-2,3-dihydrochromen-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(2R,3R)-2-(3,4-dihydroxyphenyl)-8-[(2S,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-2,3-dihydrochromen-3-yl]-3,5,7-trihydroxy-2,3-dihydrochromen-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2R,3S,2''R,3''R)-Manniflavanone
Role
alias
Source
HERB_v2
Preferred
No
Name
(2R,3S,2''R,3''R)-Manniflavanone
Role
alias
Source
itcmdb_public
Preferred
No
Name
(3,8'-Bi-4H-1-benzopyran)-4,4'-dione, 2,2',3,3'-tetrahydro-2,2'-bis(3,4-dihydroxyphenyl)-3',5,5',7,7'-pentahydroxy-, (2S-(2-alpha,3-beta(2'S*,3'S*)))-
Role
alias
Source
HERB_v2
Preferred
No
Name
(3,8'-Bi-4H-1-benzopyran)-4,4'-dione, 2,2',3,3'-tetrahydro-2,2'-bis(3,4-dihydroxyphenyl)-3',5,5',7,7'-pentahydroxy-, (2S-(2-alpha,3-beta(2'S*,3'S*)))-
Role
alias
Source
itcmdb_public
Preferred
No
Name
73428-17-8
Role
alias
Source
HERB_v2
Preferred
No
Name
73428-17-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
C09763
Role
alias
Source
itcmdb_public
Preferred
No
Name
C09763
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID20223658
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID20223658
Role
alias
Source
itcmdb_public
Preferred
No
Name
EINECS 277-471-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
EINECS 277-471-6
Role
alias
Source
HERB_v2
Preferred
No
Name
LMPK12040007
Role
alias
Source
HERB_v2
Preferred
No
Name
LMPK12040007
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL4742855
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL4742855
Role
alias
Source
itcmdb_public
Preferred
No

Aliases

Additional names normalized into the restored final schema.

(2R,3R)-2-(3,4-dihydroxyphenyl)-8-[(2S,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-2,3-dihydrochromen-3-yl]-3,5,7-trihydroxy-2,3-dihydrochromen-4-one(2R,3S,2''R,3''R)-Manniflavanone(3,8'-Bi-4H-1-benzopyran)-4,4'-dione, 2,2',3,3'-tetrahydro-2,2'-bis(3,4-dihydroxyphenyl)-3',5,5',7,7'-pentahydroxy-, (2S-(2-alpha,3-beta(2'S*,3'S*)))-73428-17-8C09763DTXSID20223658EINECS 277-471-6LMPK12040007SCHEMBL4742855

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN034418
Npass
NPC142419
Tcmid
13495
Pub Chem
198549
Tcmbank
TCMBANKIN000852
Etcm Ingredient
Manniflavanone
Itcmdb Generated
ITX-INGREDIENT-D928A05F19D2

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C30H22O13/c31-12-7-17(36)21-20(8-12)42-28(10-1-3-13(32)15(34)5-10)24(25(21)39)22-18(37)9-19(38)23-26(40)27(41)29(43-30(22)23)11-2-4-14(33)16(35)6-11/h1-9,24,27-29,31-38,41H/t24-,27-,28+,29+/m0/s1
Mol Wt
590.4930000000005
Smiles
C1=CC(=C(C=C1C2C(C(=O)C3=C(C=C(C=C3O2)O)O)C4=C5C(=C(C=C4O)O)C(=O)C(C(O5)C6=CC(=C(C=C6)O)O)O)O)O
Mol Log P
3.108900000000006
In Ch Ikey
UKRJEVDCOVVSAB-BENTYHEHSA-N
Num Hdonors
9
Drug Likeness
0.156
Num Hacceptors
13
Isomeric Smiles
C1=CC(=C(C=C1[C@@H]2[C@H](C(=O)C3=C(C=C(C=C3O2)O)O)C4=C5C(=C(C=C4O)O)C(=O)[C@@H]([C@H](O5)C6=CC(=C(C=C6)O)O)O)O)O
Canonical Smiles
C1=CC(=C(C=C1C2C(C(=O)C3=C(C=C(C=C3O2)O)O)C4=C5C(=C(C=C4O)O)C(=O)C(C(O5)C6=CC(=C(C=C6)O)O)O)O)O
Herb Alias Names
73428-17-8(2R,3R)-2-(3,4-dihydroxyphenyl)-8-[(2S,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-2,3-dihydrochromen-3-yl]-3,5,7-trihydroxy-2,3-dihydrochromen-4-oneEINECS 277-471-6C09763(3,8'-Bi-4H-1-benzopyran)-4,4'-dione, 2,2',3,3'-tetrahydro-2,2'-bis(3,4-dihydroxyphenyl)-3',5,5',7,7'-pentahydroxy-, (2S-(2-alpha,3-beta(2'S*,3'S*)))-SCHEMBL4742855DTXSID20223658LMPK12040007(2R,3S,2''R,3''R)-Manniflavanone
Molecular Weight
590.110
Molecular Weight
590.5 g/mol
Molecular Formula
C30H22O13
Molecular Formula
C30H22O13
Molecular Formula
C30H22O13
Num Rotatable Bonds
3
Fda Maximum Daily Dose (Fdamdd)
0.172
Quantitative Estimate Of Drug Likeness（Qed）
0.136