ITCMDBv1
IngredientID 10996

Anticancer flavonoid pmv70p691-026

C21H20O5

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Herb: 1Ingredient: 1Links: 1
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
10996
Core Entity Id
15387
Source Entity Count
1
Preferred Name
Anticancer flavonoid pmv70p691-026
Name En
Pubchem Id
10569999
Smiles Canonical
CC1(C(C2C(O1)OC3=C2C(=C(C=C3)C(=O)C=CC4=CC=CC=C4)O)O)C
Molecular Formula
C21H20O5
Molecular Weight
352.3860
Inchikey
BIKNREOOENVYGF-ZLMOQVSZSA-N
Inchi
InChI=1S/C21H20O5/c1-21(2)19(24)17-16-15(25-20(17)26-21)11-9-13(18(16)23)14(22)10-8-12-6-4-3-5-7-12/h3-11,17,19-20,23-24H,1-2H3/b10-8+/t17-,19-,20+/m0/s1
Isomeric Smiles
CC1([C@H]([C@H]2[C@@H](O1)OC3=C2C(=C(C=C3)C(=O)/C=C/C4=CC=CC=C4)O)O)C
Cas Id
Ob Score
Mol Logp
3.2601
Num H Donors
2
Num H Acceptors
5
Num Rotatable Bonds
3
Drug Likeness
0.6550
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
Anticancer Flavonoid PMV70P691-026
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Anticancer flavonoid pmv70p691-026
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Anticancer flavonoid pmv70p691-026
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
anticancer flavonoid pmv70p691-026
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(+)-(2''R,3''S,4''S)-(2'',3''-b)-dihydrofurano-5'',5''-dimethyl(4',5'-h)-6'-hydroxy-4''-tetrahydrofuranohydroxychalcone
Role
alias
Source
itcmdb_public
Preferred
No
Name
(+)-(2''R,3''S,4''S)-[2'',3''-b]-dihydrofurano-5'',5''-dimethyl[4',5'-h]-6'-hydroxy-4''-tetrahydrofuranohydroxychalcone
Role
alias
Source
HERB_v2
Preferred
No
Name
(+)-Tephrosone
Role
alias
Source
itcmdb_public
Preferred
No
Name
(+)-Tephrosone
Role
alias
Source
HERB_v2
Preferred
No
Name
(2E)-1-[(3S,3aS,8aR)-3,4-dihydroxy-2,2-dimethyl-2,3,3a,8a-tetrahydrofuro[2,3-b][1]benzofuran-5-yl]-3-phenylprop-2-en-1-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(2E)-1-[(3S,3aS,8aR)-3,4-dihydroxy-2,2-dimethyl-2,3,3a,8a-tetrahydrofuro[2,3-b][1]benzofuran-5-yl]-3-phenylprop-2-en-1-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(E)-1-((1R,3aS,8bR)-1,8-dihydroxy-2,2-dimethyl-3a,8b-dihydro-1H-furo(2,3-b)(1)benzofuran-7-yl)-3-phenylprop-2-en-1-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(E)-1-((1R,3aS,8bR)-1,8-dihydroxy-2,2-dimethyl-3a,8b-dihydro-1H-furo(2,3-b)(1)benzofuran-7-yl)-3-phenylprop-2-en-1-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(E)-1-((1S,3aR,8bS)-1,8-dihydroxy-2,2-dimethyl-3a,8b-dihydro-1H-furo(2,3-b)(1)benzofuran-7-yl)-3-phenylprop-2-en-1-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(E)-1-[(1S,3aR,8bS)-1,8-dihydroxy-2,2-dimethyl-3a,8b-dihydro-1H-furo[2,3-b][1]benzofuran-7-yl]-3-phenylprop-2-en-1-one
Role
alias
Source
HERB_v2
Preferred
No
Name
3-Phenyl-1-[(3S,3aS,8aR)-2,3,3a,8a-tetrahydro-3,4-dihydroxy-2,2-dimethylfuro[2,3-b]benzofuran-5-yl]-2-propen-1-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-Phenyl-1-[(3S,3aS,8aR)-2,3,3a,8a-tetrahydro-3,4-dihydroxy-2,2-dimethylfuro[2,3-b]benzofuran-5-yl]-2-propen-1-one
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:66201
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:66201
Role
alias
Source
itcmdb_public
Preferred
No

Aliases

Additional names normalized into the restored final schema.

(+)-(2''R,3''S,4''S)-(2'',3''-b)-dihydrofurano-5'',5''-dimethyl(4',5'-h)-6'-hydroxy-4''-tetrahydrofuranohydroxychalcone(+)-(2''R,3''S,4''S)-[2'',3''-b]-dihydrofurano-5'',5''-dimethyl[4',5'-h]-6'-hydroxy-4''-tetrahydrofuranohydroxychalcone(+)-Tephrosone(2E)-1-[(3S,3aS,8aR)-3,4-dihydroxy-2,2-dimethyl-2,3,3a,8a-tetrahydrofuro[2,3-b][1]benzofuran-5-yl]-3-phenylprop-2-en-1-one(E)-1-((1R,3aS,8bR)-1,8-dihydroxy-2,2-dimethyl-3a,8b-dihydro-1H-furo(2,3-b)(1)benzofuran-7-yl)-3-phenylprop-2-en-1-one(E)-1-((1S,3aR,8bS)-1,8-dihydroxy-2,2-dimethyl-3a,8b-dihydro-1H-furo(2,3-b)(1)benzofuran-7-yl)-3-phenylprop-2-en-1-one(E)-1-[(1S,3aR,8bS)-1,8-dihydroxy-2,2-dimethyl-3a,8b-dihydro-1H-furo[2,3-b][1]benzofuran-7-yl]-3-phenylprop-2-en-1-one3-Phenyl-1-[(3S,3aS,8aR)-2,3,3a,8a-tetrahydro-3,4-dihydroxy-2,2-dimethylfuro[2,3-b]benzofuran-5-yl]-2-propen-1-oneCHEBI:66201

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN016329
Npass
NPC279712
Tcmid
1404
Pub Chem
10569999
Tcmbank
TCMBANKIN046403
Etcm Ingredient
Anticancer Flavonoid PMV70P691-026
Itcmdb Generated
ITX-INGREDIENT-424CEEAF3AC5

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C21H20O5/c1-21(2)19(24)17-16-15(25-20(17)26-21)11-9-13(18(16)23)14(22)10-8-12-6-4-3-5-7-12/h3-11,17,19-20,23-24H,1-2H3/b10-8+/t17-,19-,20+/m0/s1
Mol Wt
352.386
Smiles
CC1(C(C2C(O1)OC3=C2C(=C(C=C3)C(=O)C=CC4=CC=CC=C4)O)O)C
Mol Log P
3.260100000000003
In Ch Ikey
BIKNREOOENVYGF-ZLMOQVSZSA-N
Mol2 Path
/TCM_database/2007_3d_all/01404.mol2
Reference
5038
Num Hdonors
2
Drug Likeness
0.655
Num Hacceptors
5
Isomeric Smiles
CC1([C@H]([C@H]2[C@@H](O1)OC3=C2C(=C(C=C3)C(=O)/C=C/C4=CC=CC=C4)O)O)C
Canonical Smiles
CC1(C(C2C(O1)OC3=C2C(=C(C=C3)C(=O)C=CC4=CC=CC=C4)O)O)C
Herb Alias Names
(+)-TephrosoneCHEBI:662013-Phenyl-1-[(3S,3aS,8aR)-2,3,3a,8a-tetrahydro-3,4-dihydroxy-2,2-dimethylfuro[2,3-b]benzofuran-5-yl]-2-propen-1-one(+)-(2''R,3''S,4''S)-[2'',3''-b]-dihydrofurano-5'',5''-dimethyl[4',5'-h]-6'-hydroxy-4''-tetrahydrofuranohydroxychalcone(2E)-1-[(3S,3aS,8aR)-3,4-dihydroxy-2,2-dimethyl-2,3,3a,8a-tetrahydrofuro[2,3-b][1]benzofuran-5-yl]-3-phenylprop-2-en-1-one(E)-1-[(1S,3aR,8bS)-1,8-dihydroxy-2,2-dimethyl-3a,8b-dihydro-1H-furo[2,3-b][1]benzofuran-7-yl]-3-phenylprop-2-en-1-one(+)-(2''R,3''S,4''S)-(2'',3''-b)-dihydrofurano-5'',5''-dimethyl(4',5'-h)-6'-hydroxy-4''-tetrahydrofuranohydroxychalcone(2E)-1-((3S,3aS,8aR)-3,4-dihydroxy-2,2-dimethyl-2,3,3a,8a-tetrahydrofuro(2,3-b)(1)benzofuran-5-yl)-3-phenylprop-2-en-1-one(E)-1-((1R,3aS,8bR)-1,8-dihydroxy-2,2-dimethyl-3a,8b-dihydro-1H-furo(2,3-b)(1)benzofuran-7-yl)-3-phenylprop-2-en-1-one(E)-1-((1S,3aR,8bS)-1,8-dihydroxy-2,2-dimethyl-3a,8b-dihydro-1H-furo(2,3-b)(1)benzofuran-7-yl)-3-phenylprop-2-en-1-one
Molecular Weight
352.130
Molecular Formula
C21H20O5
Molecular Formula
C21H20O5
Molecular Formula
C21H20O5
Num Rotatable Bonds
3
Fda Maximum Daily Dose (Fdamdd)
0.051
Quantitative Estimate Of Drug Likeness（Qed）
0.655