Relationship Network
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Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 37687
- Core Entity Id
- 57864
- Source Entity Count
- 1
- Preferred Name
- 11b-hydroxy-11b,1-dihydromedicarpin
- Name En
- Pubchem Id
- 44437741
- Smiles Canonical
- COC1=CC2=C(C=C1)C3COC4=CC(=O)CCC4(C3O2)O
- Molecular Formula
- C16H16O5
- Molecular Weight
- 288.2990
- Inchikey
- XIJBDLYFYFZZDS-APHBMKBZSA-N
- Inchi
- InChI=1S/C16H16O5/c1-19-10-2-3-11-12-8-20-14-6-9(17)4-5-16(14,18)15(12)21-13(11)7-10/h2-3,6-7,12,15,18H,4-5,8H2,1H3/t12-,15+,16+/m0/s1
- Isomeric Smiles
- COC1=CC2=C(C=C1)[C@@H]3COC4=CC(=O)CC[C@@]4([C@@H]3O2)O
- Cas Id
- Ob Score
- Mol Logp
- 1.5479
- Num H Donors
- 1
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.8490
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
11b-Hydroxy-11b,1-dihydromedicarpin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
11b-hydroxy-11b,1-dihydromedicarpin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
11b-hydroxy-11b,1-dihydromedicarpin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
11b-hydroxy-11b,1-dihydromedicarpin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(1R,2S,10R)-2-hydroxy-14-methoxy-8,17-dioxatetracyclo[8.7.0.0(2),?.0(1)(1),(1)?]heptadeca-6,11(16),12,14-tetraen-5-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1R,2S,10R)-2-hydroxy-14-methoxy-8,17-dioxatetracyclo[8.7.0.0(2),?.0(1)(1),(1)?]heptadeca-6,11(16),12,14-tetraen-5-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(6aR,11aR,11bS)-11b-hydroxy-9-methoxy-2,6,6a,11a-tetrahydro-1H-[1]benzofuro[3,2-c]chromen-3-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(6aR,11aR,11bS)-11b-hydroxy-9-methoxy-2,6,6a,11a-tetrahydro-1H-[1]benzofuro[3,2-c]chromen-3-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,11b-Dihydro-11b-hydroxymedicarpin
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,11b-Dihydro-11b-hydroxymedicarpin
Role
alias
Source
HERB_v2
Preferred
No
Name
210537-04-5
Role
alias
Source
HERB_v2
Preferred
No
Name
210537-04-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
3H-Benzofuro[3,2-c][1]benzopyran-3-one, 1,2,6,6a,11a,11b-hexahydro-11b-hydroxy-9-methoxy-, (6aR,11aR,11bS)-
Role
alias
Source
HERB_v2
Preferred
No
Name
3H-Benzofuro[3,2-c][1]benzopyran-3-one, 1,2,6,6a,11a,11b-hexahydro-11b-hydroxy-9-methoxy-, (6aR,11aR,11bS)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS040760859
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS040760859
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL391520
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL391520
Role
alias
Source
itcmdb_public
Preferred
No
Name
DA-69369
Role
alias
Source
HERB_v2
Preferred
No
Name
DA-69369
Role
alias
Source
itcmdb_public
Preferred
No
Name
FS-8597
Role
alias
Source
HERB_v2
Preferred
No
Name
FS-8597
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(1R,2S,10R)-2-hydroxy-14-methoxy-8,17-dioxatetracyclo[8.7.0.0(2),?.0(1)(1),(1)?]heptadeca-6,11(16),12,14-tetraen-5-one(6aR,11aR,11bS)-11b-hydroxy-9-methoxy-2,6,6a,11a-tetrahydro-1H-[1]benzofuro[3,2-c]chromen-3-one1,11b-Dihydro-11b-hydroxymedicarpin210537-04-53H-Benzofuro[3,2-c][1]benzopyran-3-one, 1,2,6,6a,11a,11b-hexahydro-11b-hydroxy-9-methoxy-, (6aR,11aR,11bS)-AKOS040760859CHEMBL391520DA-69369FS-8597
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN000371
Npass
NPC212697
Tcmid
10008
Pub Chem
44437741
Tcmbank
TCMBANKIN048388
Etcm Ingredient
11b-Hydroxy-11b,1-dihydromedicarpin
Itcmdb Generated
ITX-INGREDIENT-7C535A40A15E
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C16H16O5/c1-19-10-2-3-11-12-8-20-14-6-9(17)4-5-16(14,18)15(12)21-13(11)7-10/h2-3,6-7,12,15,18H,4-5,8H2,1H3/t12-,15+,16+/m0/s1
Mol Wt
288.2989999999999
Smiles
COC1=CC2=C(C=C1)C3COC4=CC(=O)CCC4(C3O2)O
Mol Log P
1.5479
In Ch Ikey
XIJBDLYFYFZZDS-APHBMKBZSA-N
Mol2 Path
/TCM_database/2007_3d_all/10009.mol2
Reference
4095
Num Hdonors
1
Drug Likeness
0.849
Num Hacceptors
5
Isomeric Smiles
COC1=CC2=C(C=C1)[C@@H]3COC4=CC(=O)CC[C@@]4([C@@H]3O2)O
Canonical Smiles
COC1=CC2=C(C=C1)C3COC4=CC(=O)CCC4(C3O2)O
Herb Alias Names
1,11b-Dihydro-11b-hydroxymedicarpin210537-04-53H-Benzofuro[3,2-c][1]benzopyran-3-one, 1,2,6,6a,11a,11b-hexahydro-11b-hydroxy-9-methoxy-, (6aR,11aR,11bS)-(6aR,11aR,11bS)-11b-hydroxy-9-methoxy-2,6,6a,11a-tetrahydro-1H-[1]benzofuro[3,2-c]chromen-3-oneCHEMBL391520AKOS040760859FS-8597DA-69369(1R,2S,10R)-2-hydroxy-14-methoxy-8,17-dioxatetracyclo[8.7.0.0(2),?.0(1)(1),(1)?]heptadeca-6,11(16),12,14-tetraen-5-one
Molecular Weight
318.150
Molecular Weight
288.29 g/mol
Molecular Formula
C18H22O5
Molecular Formula
C16H16O5
Molecular Formula
C16H16O5
Num Rotatable Bonds
1
Fda Maximum Daily Dose (Fdamdd)
0.905
Quantitative Estimate Of Drug Likeness（Qed）
0.849