Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 2Ingredient: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 37952
- Core Entity Id
- 60586
- Source Entity Count
- 1
- Preferred Name
- 12alpha-hydroxypachyrrhizone
- Name En
- Pubchem Id
- 497189
- Smiles Canonical
- COC1=C2C(=CC3=C1OC4COC5=CC6=C(C=C5C4(C3=O)O)OCO6)C=CO2
- Molecular Formula
- C20H14O8
- Molecular Weight
- 382.3240
- Inchikey
- DDGYXSWHWAQNRQ-FOIQADDNSA-N
- Inchi
- InChI=1S/C20H14O8/c1-23-18-16-9(2-3-24-16)4-10-17(18)28-15-7-25-12-6-14-13(26-8-27-14)5-11(12)20(15,22)19(10)21/h2-6,15,22H,7-8H2,1H3/t15-,20-/m1/s1
- Isomeric Smiles
- COC1=C2C(=CC3=C1O[C@@H]4COC5=CC6=C(C=C5[C@@]4(C3=O)O)OCO6)C=CO2
- Cas Id
- Ob Score
- Mol Logp
- 2.3940
- Num H Donors
- 1
- Num H Acceptors
- 8
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.6850
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
12-alpha-Hydroxypachyrrhizone
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
12alpha-hydroxypachyrrhizone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
12alpha-hydroxypachyrrhizone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(6aR,13aR)-6a,13a-Dihydro-13a-hydroxy-8-methoxy-1,3-dioxolo[6,7][1]benzopyrano[3,4-b]furo[3,2-g][1]benzopyran-13(6H)-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(6aR,13aR)-6a,13a-Dihydro-13a-hydroxy-8-methoxy-1,3-dioxolo[6,7][1]benzopyrano[3,4-b]furo[3,2-g][1]benzopyran-13(6H)-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,3-Dioxolo[4,5-g]furo[3',2':6,7][1]benzopyrano[2,3-c][1]benzopyran-13(6H)-one, 6a,13a-dihydro-13a-hydroxy-8-methoxy-, (6aR,13aR)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,3-Dioxolo[4,5-g]furo[3',2':6,7][1]benzopyrano[2,3-c][1]benzopyran-13(6H)-one, 6a,13a-dihydro-13a-hydroxy-8-methoxy-, (6aR,13aR)-
Role
alias
Source
HERB_v2
Preferred
No
Name
28768-44-7
Role
alias
Source
HERB_v2
Preferred
No
Name
28768-44-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID301105024
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID301105024
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
12-alpha-Hydroxypachyrrhizone(6aR,13aR)-6a,13a-Dihydro-13a-hydroxy-8-methoxy-1,3-dioxolo[6,7][1]benzopyrano[3,4-b]furo[3,2-g][1]benzopyran-13(6H)-one1,3-Dioxolo[4,5-g]furo[3',2':6,7][1]benzopyrano[2,3-c][1]benzopyran-13(6H)-one, 6a,13a-dihydro-13a-hydroxy-8-methoxy-, (6aR,13aR)-28768-44-7DTXSID301105024
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN000711
Tcmid
1058831248
Pub Chem
497189
Etcm Ingredient
12-alpha-Hydroxypachyrrhizone
Itcmdb Generated
ITX-INGREDIENT-859BAD6A5C56
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C20H14O8/c1-23-18-16-9(2-3-24-16)4-10-17(18)28-15-7-25-12-6-14-13(26-8-27-14)5-11(12)20(15,22)19(10)21/h2-6,15,22H,7-8H2,1H3/t15-,20-/m1/s1
Mol Wt
382.3240000000001
Mol Log P
2.394000000000001
In Ch Ikey
DDGYXSWHWAQNRQ-FOIQADDNSA-N
Num Hdonors
1
Drug Likeness
0.685
Num Hacceptors
8
Isomeric Smiles
COC1=C2C(=CC3=C1O[C@@H]4COC5=CC6=C(C=C5[C@@]4(C3=O)O)OCO6)C=CO2
Canonical Smiles
COC1=C2C(=CC3=C1OC4COC5=CC6=C(C=C5C4(C3=O)O)OCO6)C=CO2
Herb Alias Names
28768-44-7DTXSID301105024(6aR,13aR)-6a,13a-Dihydro-13a-hydroxy-8-methoxy-1,3-dioxolo[6,7][1]benzopyrano[3,4-b]furo[3,2-g][1]benzopyran-13(6H)-one1,3-Dioxolo[4,5-g]furo[3',2':6,7][1]benzopyrano[2,3-c][1]benzopyran-13(6H)-one, 6a,13a-dihydro-13a-hydroxy-8-methoxy-, (6aR,13aR)-
Molecular Weight
382.070
Molecular Formula
C20H14O8
Molecular Formula
C20H14O8
Num Rotatable Bonds
1
Fda Maximum Daily Dose (Fdamdd)
0.623
Quantitative Estimate Of Drug Likeness（Qed）
0.685