Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 37686
- Core Entity Id
- 57853
- Source Entity Count
- 1
- Preferred Name
- 11b-hydroxy-11b,1-dihydromaackiain
- Name En
- Pubchem Id
- 44437742
- Smiles Canonical
- C1CC2(C3C(COC2=CC1=O)C4=CC5=C(C=C4O3)OCO5)O
- Molecular Formula
- C16H14O6
- Molecular Weight
- 302.2820
- Inchikey
- IFWVGNKYQITBOH-AMKSKSKJSA-N
- Inchi
- InChI=1S/C16H14O6/c17-8-1-2-16(18)14(3-8)19-6-10-9-4-12-13(21-7-20-12)5-11(9)22-15(10)16/h3-5,10,15,18H,1-2,6-7H2/t10-,15+,16+/m0/s1
- Isomeric Smiles
- C1C[C@@]2([C@H]3[C@@H](COC2=CC1=O)C4=CC5=C(C=C4O3)OCO5)O
- Cas Id
- Ob Score
- Mol Logp
- 1.2680
- Num H Donors
- 1
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.7780
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
11b-Hydroxy-11b,1-dihydromaackiain
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
11b-hydroxy-11b,1-dihydromaackiain
Role
preferred
Source
TCMBank
Preferred
Yes
Name
11b-hydroxy-11b,1-dihydromaackiain
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
11b-hydroxy-11b,1-dihydromaackiain
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(1R,12R,13S)-13-hydroxy-5,7,11,19-tetraoxapentacyclo[10.8.0.02,10.04,8.013,18]icosa-2,4(8),9,17-tetraen-16-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(1R,12R,13S)-13-hydroxy-5,7,11,19-tetraoxapentacyclo[10.8.0.02,10.04,8.013,18]icosa-2,4(8),9,17-tetraen-16-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
210537-05-6
Role
alias
Source
HERB_v2
Preferred
No
Name
210537-05-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
3H-[1,3]Dioxolo[5,6]benzofuro[3,2-c][1]benzopyran-3-one, 1,2,6,6a,12a,12b-hexahydro-12b-hydroxy-, (6aR,12aR,12bS)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
3H-[1,3]Dioxolo[5,6]benzofuro[3,2-c][1]benzopyran-3-one, 1,2,6,6a,12a,12b-hexahydro-12b-hydroxy-, (6aR,12aR,12bS)-
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS032962544
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS032962544
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL240715
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL240715
Role
alias
Source
itcmdb_public
Preferred
No
Name
FS-8598
Role
alias
Source
HERB_v2
Preferred
No
Name
FS-8598
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(1R,12R,13S)-13-hydroxy-5,7,11,19-tetraoxapentacyclo[10.8.0.02,10.04,8.013,18]icosa-2,4(8),9,17-tetraen-16-one210537-05-63H-[1,3]Dioxolo[5,6]benzofuro[3,2-c][1]benzopyran-3-one, 1,2,6,6a,12a,12b-hexahydro-12b-hydroxy-, (6aR,12aR,12bS)-AKOS032962544CHEMBL240715FS-8598
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN000370
Npass
NPC220462
Tcmid
10006
Pub Chem
44437742
Tcmbank
TCMBANKIN042787
Etcm Ingredient
11b-Hydroxy-11b,1-dihydromaackiain
Itcmdb Generated
ITX-INGREDIENT-FB39634AC44F
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C16H14O6/c17-8-1-2-16(18)14(3-8)19-6-10-9-4-12-13(21-7-20-12)5-11(9)22-15(10)16/h3-5,10,15,18H,1-2,6-7H2/t10-,15+,16+/m0/s1
Mol Wt
302.282
Smiles
C1CC2(C3C(COC2=CC1=O)C4=CC5=C(C=C4O3)OCO5)O
Mol Log P
1.268
In Ch Ikey
IFWVGNKYQITBOH-AMKSKSKJSA-N
Mol2 Path
/TCM_database/2007_3d_all/10007.mol2
Reference
4095
Num Hdonors
1
Drug Likeness
0.778
Num Hacceptors
6
Isomeric Smiles
C1C[C@@]2([C@H]3[C@@H](COC2=CC1=O)C4=CC5=C(C=C4O3)OCO5)O
Canonical Smiles
C1CC2(C3C(COC2=CC1=O)C4=CC5=C(C=C4O3)OCO5)O
Herb Alias Names
210537-05-63H-[1,3]Dioxolo[5,6]benzofuro[3,2-c][1]benzopyran-3-one, 1,2,6,6a,12a,12b-hexahydro-12b-hydroxy-, (6aR,12aR,12bS)-CHEMBL240715AKOS032962544FS-8598(1R,12R,13S)-13-hydroxy-5,7,11,19-tetraoxapentacyclo[10.8.0.02,10.04,8.013,18]icosa-2,4(8),9,17-tetraen-16-one
Molecular Weight
332.130
Molecular Weight
302.28 g/mol
Molecular Formula
C18H20O6
Molecular Formula
C16H14O6
Molecular Formula
C16H14O6
Num Rotatable Bonds
0
Fda Maximum Daily Dose (Fdamdd)
0.914
Quantitative Estimate Of Drug Likeness（Qed）
0.778