ITCMDBv1
IngredientID 14146

Chamaejasmenin d

C32H26O10

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Herb: 1Ingredient: 1Links: 1
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
14146
Core Entity Id
18892
Source Entity Count
1
Preferred Name
Chamaejasmenin d
Name En
Pubchem Id
11250034
Smiles Canonical
COC1=CC=C(C=C1)C2C(C(=O)C3=C(C=C(C=C3O2)OC)O)C4C(OC5=CC(=CC(=C5C4=O)O)O)C6=CC=C(C=C6)O
Molecular Formula
C32H26O10
Molecular Weight
570.5500
Inchikey
BFPJOJFVZXWMSM-QWWQXMGCSA-N
Inchi
InChI=1S/C32H26O10/c1-39-19-9-5-16(6-10-19)32-28(30(38)26-22(36)13-20(40-2)14-24(26)42-32)27-29(37)25-21(35)11-18(34)12-23(25)41-31(27)15-3-7-17(33)8-4-15/h3-14,27-28,31-36H,1-2H3/t27-,28-,31-,32-/m1/s1
Isomeric Smiles
COC1=CC=C(C=C1)[C@@H]2[C@@H](C(=O)C3=C(C=C(C=C3O2)OC)O)[C@H]4[C@H](OC5=CC(=CC(=C5C4=O)O)O)C6=CC=C(C=C6)O
Cas Id
Ob Score
Mol Logp
5.0916
Num H Donors
4
Num H Acceptors
10
Num Rotatable Bonds
5
Drug Likeness
0.2550
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
Chamaejasmenin D
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Chamaejasmenin D
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Chamaejasmenin D
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Chamaejasmenin d
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Chamaejasmenin d
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
chamaejasmenin d
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(+)-(3,3'-bi-4H-1-benzopyran)-4,4'-dione,2,2',3,3'-tetrahydro-5,5',7'-trihydroxy-7-methoxy-2-(4-methoxyphenyl)-2'-(4-hydroxyphenyl)
Role
alias
Source
HERB_v2
Preferred
No
Name
(+)-(3,3'-bi-4H-1-benzopyran)-4,4'-dione,2,2',3,3'-tetrahydro-5,5',7'-trihydroxy-7-methoxy-2-(4-methoxyphenyl)-2'-(4-hydroxyphenyl)
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2S*,2'S*,3S*,3'S*)-5,5',7-trihydroxy-2-(4-hydroxyphenyl)-7'-methoxy-2'-(4-methoxyphenyl)-2,2',3,3'-tetrahydro-4H,4'H-3,3'-bichromene-4,4'-dione
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2S*,2'S*,3S*,3'S*)-5,5',7-trihydroxy-2-(4-hydroxyphenyl)-7'-methoxy-2'-(4-methoxyphenyl)-2,2',3,3'-tetrahydro-4H,4'H-3,3'-bichromene-4,4'-dione
Role
alias
Source
HERB_v2
Preferred
No
Name
(2S,3S)-5,7-dihydroxy-3-[(2S,3S)-5-hydroxy-7-methoxy-2-(4-methoxyphenyl)-4-oxo-2,3-dihydrochromen-3-yl]-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2S,3S)-5,7-dihydroxy-3-[(2S,3S)-5-hydroxy-7-methoxy-2-(4-methoxyphenyl)-4-oxo-2,3-dihydrochromen-3-yl]-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
865852-47-7
Role
alias
Source
HERB_v2
Preferred
No
Name
865852-47-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:65615
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:65615
Role
alias
Source
itcmdb_public
Preferred
No
Name
DA-51817
Role
alias
Source
itcmdb_public
Preferred
No
Name
DA-51817
Role
alias
Source
HERB_v2
Preferred
No
Name
FS-7476
Role
alias
Source
HERB_v2
Preferred
No
Name
FS-7476
Role
alias
Source
itcmdb_public
Preferred
No
Name
HY-125124
Role
alias
Source
HERB_v2
Preferred
No
Name
HY-125124
Role
alias
Source
itcmdb_public
Preferred
No

Aliases

Additional names normalized into the restored final schema.

(+)-(3,3'-bi-4H-1-benzopyran)-4,4'-dione,2,2',3,3'-tetrahydro-5,5',7'-trihydroxy-7-methoxy-2-(4-methoxyphenyl)-2'-(4-hydroxyphenyl)(2S*,2'S*,3S*,3'S*)-5,5',7-trihydroxy-2-(4-hydroxyphenyl)-7'-methoxy-2'-(4-methoxyphenyl)-2,2',3,3'-tetrahydro-4H,4'H-3,3'-bichromene-4,4'-dione(2S,3S)-5,7-dihydroxy-3-[(2S,3S)-5-hydroxy-7-methoxy-2-(4-methoxyphenyl)-4-oxo-2,3-dihydrochromen-3-yl]-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one865852-47-7CHEBI:65615DA-51817FS-7476HY-125124

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN020204
Tcmid
3461
Sym Map
SMIT22892
Pub Chem
11250034
Tcmbank
TCMBANKIN041897
Etcm Ingredient
Chamaejasmenin D
Itcmdb Generated
ITX-INGREDIENT-433680865599ITX-INGREDIENT-8EE66429658A

Attributes

Merged source attributes and domain-specific metadata.

Type
Other ingredients
In Ch I
InChI=1S/C32H26O10/c1-39-19-9-5-16(6-10-19)32-28(30(38)26-22(36)13-20(40-2)14-24(26)42-32)27-29(37)25-21(35)11-18(34)12-23(25)41-31(27)15-3-7-17(33)8-4-15/h3-14,27-28,31-36H,1-2H3/t27-,28-,31-,32-/m1/s1
Mol Wt
570.5500000000003
Smiles
COC1=CC=C(C=C1)C2C(C(=O)C3=C(C=C(C=C3O2)OC)O)C4C(OC5=CC(=CC(=C5C4=O)O)O)C6=CC=C(C=C6)O
Mol Log P
5.091600000000007
Version
v2
In Ch Ikey
BFPJOJFVZXWMSM-QWWQXMGCSA-N
Suppress
0
Mol2 Path
/TCM_database/2007_3d_all/03461.mol2
Reference
4476
Num Hdonors
4
Drug Likeness
0.255
Num Hacceptors
10
Isomeric Smiles
COC1=CC=C(C=C1)[C@@H]2[C@@H](C(=O)C3=C(C=C(C=C3O2)OC)O)[C@H]4[C@H](OC5=CC(=CC(=C5C4=O)O)O)C6=CC=C(C=C6)O
Canonical Smiles
COC1=CC=C(C=C1)C2C(C(=O)C3=C(C=C(C=C3O2)OC)O)C4C(OC5=CC(=CC(=C5C4=O)O)O)C6=CC=C(C=C6)O
Herb Alias Names
865852-47-7CHEBI:65615(2S,3S)-5,7-dihydroxy-3-[(2S,3S)-5-hydroxy-7-methoxy-2-(4-methoxyphenyl)-4-oxo-2,3-dihydrochromen-3-yl]-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one(+)-(3,3'-bi-4H-1-benzopyran)-4,4'-dione,2,2',3,3'-tetrahydro-5,5',7'-trihydroxy-7-methoxy-2-(4-methoxyphenyl)-2'-(4-hydroxyphenyl)(2S*,2'S*,3S*,3'S*)-5,5',7-trihydroxy-2-(4-hydroxyphenyl)-7'-methoxy-2'-(4-methoxyphenyl)-2,2',3,3'-tetrahydro-4H,4'H-3,3'-bichromene-4,4'-dione(2S,3S)-5,7-dihydroxy-3-((2S,3S)-5-hydroxy-7-methoxy-2-(4-methoxyphenyl)-4-oxo-2,3-dihydrochromen-3-yl)-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-oneFS-7476DA-51817HY-125124
Molecular Weight
570.150
Molecular Weight
570.5 g/mol
Molecular Formula
C32H26O10
Molecular Formula
C32H26O10
Molecular Formula
C32H26O10
Num Rotatable Bonds
5
Fda Maximum Daily Dose (Fdamdd)
0.471
Quantitative Estimate Of Drug Likeness（Qed）
0.255