Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 3Ingredient: 1Links: 3
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 30628
- Core Entity Id
- 37226
- Source Entity Count
- 1
- Preferred Name
- Prinsepiol
- Name En
- Pubchem Id
- 3010931
- Smiles Canonical
- COC1=C(C=CC(=C1)C2C3(COC(C3(CO2)O)C4=CC(=C(C=C4)O)OC)O)O
- Molecular Formula
- C20H22O8
- Molecular Weight
- 390.3880
- Inchikey
- IUWMJMIMXOEDKV-ZRNYENFQSA-N
- Inchi
- InChI=1S/C20H22O8/c1-25-15-7-11(3-5-13(15)21)17-19(23)9-28-18(20(19,24)10-27-17)12-4-6-14(22)16(8-12)26-2/h3-8,17-18,21-24H,9-10H2,1-2H3/t17-,18-,19+,20+/m1/s1
- Isomeric Smiles
- COC1=C(C=CC(=C1)[C@@H]2[C@]3(CO[C@@H]([C@]3(CO2)O)C4=CC(=C(C=C4)O)OC)O)O
- Cas Id
- Ob Score
- Mol Logp
- 1.4200
- Num H Donors
- 4
- Num H Acceptors
- 8
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.6190
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
(+)-Prinsepiol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Prinsepiol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Prinsepiol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
prinsepiol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(3R,3aS,6R,6aS)-3,6-bis(4-hydroxy-3-methoxyphenyl)-1,3,4,6-tetrahydrofuro[3,4-c]furan-3a,6a-diol
Role
alias
Source
HERB_v2
Preferred
No
Name
(3R,3aS,6R,6aS)-3,6-bis(4-hydroxy-3-methoxyphenyl)-1,3,4,6-tetrahydrofuro[3,4-c]furan-3a,6a-diol
Role
alias
Source
itcmdb_public
Preferred
No
Name
1H,3H-Furo[3,4-c]furan-3a,6a(4H,6H)-diol, 1,4-bis(4-hydroxy-3-methoxyphenyl)-, (1R,3aS,4R,6aS)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
1H,3H-Furo[3,4-c]furan-3a,6a(4H,6H)-diol, 1,4-bis(4-hydroxy-3-methoxyphenyl)-, (1R,3aS,4R,6aS)-
Role
alias
Source
HERB_v2
Preferred
No
Name
82667-99-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
82667-99-0
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL470456
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL470456
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(+)-Prinsepiol(3R,3aS,6R,6aS)-3,6-bis(4-hydroxy-3-methoxyphenyl)-1,3,4,6-tetrahydrofuro[3,4-c]furan-3a,6a-diol1H,3H-Furo[3,4-c]furan-3a,6a(4H,6H)-diol, 1,4-bis(4-hydroxy-3-methoxyphenyl)-, (1R,3aS,4R,6aS)-82667-99-0CHEMBL470456
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN040734
Npass
NPC4940
Tcmid
17847
Pub Chem
3010931
Tcmbank
TCMBANKIN049987
Etcm Ingredient
(+)-Prinsepiol
Itcmdb Generated
ITX-INGREDIENT-92438335A3CA
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C20H22O8/c1-25-15-7-11(3-5-13(15)21)17-19(23)9-28-18(20(19,24)10-27-17)12-4-6-14(22)16(8-12)26-2/h3-8,17-18,21-24H,9-10H2,1-2H3/t17-,18-,19+,20+/m1/s1
Mol Wt
390.388
Smiles
COC1=C(C=CC(=C1)C2C3(COC(C3(CO2)O)C4=CC(=C(C=C4)O)OC)O)O
Mol Log P
1.419999999999999
In Ch Ikey
IUWMJMIMXOEDKV-ZRNYENFQSA-N
Mol2 Path
/TCM_database/2007_3d_all/17861.mol2
Reference
4986
Num Hdonors
4
Drug Likeness
0.619
Num Hacceptors
8
Isomeric Smiles
COC1=C(C=CC(=C1)[C@@H]2[C@]3(CO[C@@H]([C@]3(CO2)O)C4=CC(=C(C=C4)O)OC)O)O
Canonical Smiles
COC1=C(C=CC(=C1)C2C3(COC(C3(CO2)O)C4=CC(=C(C=C4)O)OC)O)O
Herb Alias Names
(3R,3aS,6R,6aS)-3,6-bis(4-hydroxy-3-methoxyphenyl)-1,3,4,6-tetrahydrofuro[3,4-c]furan-3a,6a-diol(3R,3aS,6R,6aS)-3,6-bis(4-hydroxy-3-methoxyphenyl)-1,3,4,6-tetrahydrofuro(3,4-c)furan-3a,6a-diolCHEMBL470456(3R,3aS,6R,6aS)-3,6-bis(4-hydroxy-3-methoxy-phenyl)-1,3,4,6-tetrahydrofuro[3,4-c]furan-3a,6a-diol1H,3H-Furo[3,4-c]furan-3a,6a(4H,6H)-diol, 1,4-bis(4-hydroxy-3-methoxyphenyl)-, (1R,3aS,4R,6aS)-82667-99-0
Molecular Weight
390.130
Molecular Weight
390.4 g/mol
Molecular Formula
C20H22O8
Molecular Formula
C20H22O8
Molecular Formula
C20H22O8
Num Rotatable Bonds
4
Fda Maximum Daily Dose (Fdamdd)
0.376
Quantitative Estimate Of Drug Likeness（Qed）
0.619