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
- 29832
- Core Entity Id
- 36341
- Source Entity Count
- 1
- Preferred Name
- Physcion-1
- Name En
- Pubchem Id
- 179377
- Smiles Canonical
- CC1=CC(=C2C(=C1)C(C3=CC(=CC(=C3C2=O)O)OC)C4C5=CC(=CC(=C5C(=O)C6=C(C=C(C=C46)OC)O)O)C)O
- Molecular Formula
- C32H26O8
- Molecular Weight
- 538.5520
- Inchikey
- CZJNLQOXUCEPOH-UHFFFAOYSA-N
- Inchi
- InChI=1S/C32H26O8/c1-13-5-17-25(19-9-15(39-3)11-23(35)29(19)31(37)27(17)21(33)7-13)26-18-6-14(2)8-22(34)28(18)32(38)30-20(26)10-16(40-4)12-24(30)36/h5-12,25-26,33-36H,1-4H3
- Isomeric Smiles
- CC1=CC2=C(C(=C1)O)C(=O)C3=C(C2C4C5=C(C(=CC(=C5)C)O)C(=O)C6=C4C=C(C=C6O)OC)C=C(C=C3O)OC
- Cas Id
- Ob Score
- Mol Logp
- 5.1958
- Num H Donors
- 4
- Num H Acceptors
- 8
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.2800
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Physcion-1
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Physcion-1
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
physcion-1
Role
preferred
Source
TCMBank
Preferred
Yes
Name
21871-90-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
21871-90-9
Role
alias
Source
HERB_v2
Preferred
No
Name
4,4',5,5'-Tetrahydroxy-2,2'-dimethoxy-7,7'-dimethyl[9,9'-bianthracene]-10,10'(9H,9'H)-dione
Role
alias
Source
itcmdb_public
Preferred
No
Name
4,4',5,5'-Tetrahydroxy-2,2'-dimethoxy-7,7'-dimethyl[9,9'-bianthracene]-10,10'(9H,9'H)-dione
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL4458918
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL4458918
Role
alias
Source
itcmdb_public
Preferred
No
Name
CZJNLQOXUCEPOH-UHFFFAOYSA-N
Role
alias
Source
HERB_v2
Preferred
No
Name
CZJNLQOXUCEPOH-UHFFFAOYSA-N
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID80944473
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID80944473
Role
alias
Source
itcmdb_public
Preferred
No
Name
Physcion-10,10'-bianthrone
Role
alias
Source
HERB_v2
Preferred
No
Name
Physcion-10,10'-bianthrone
Role
alias
Source
itcmdb_public
Preferred
No
Name
Physciondianthrone
Role
alias
Source
HERB_v2
Preferred
No
Name
Physciondianthrone
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
21871-90-94,4',5,5'-Tetrahydroxy-2,2'-dimethoxy-7,7'-dimethyl[9,9'-bianthracene]-10,10'(9H,9'H)-dioneCHEMBL4458918CZJNLQOXUCEPOH-UHFFFAOYSA-NDTXSID80944473Physcion-10,10'-bianthronePhysciondianthrone
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN039757
Npass
NPC6207
Tcmid
32792
Pub Chem
179377
Tcmbank
TCMBANKIN002542
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C32H26O8/c1-13-5-17-25(19-9-15(39-3)11-23(35)29(19)31(37)27(17)21(33)7-13)26-18-6-14(2)8-22(34)28(18)32(38)30-20(26)10-16(40-4)12-24(30)36/h5-12,25-26,33-36H,1-4H3
Mol Wt
538.5520000000002
Smiles
CC1=CC(=C2C(=C1)C(C3=CC(=CC(=C3C2=O)O)OC)C4C5=CC(=CC(=C5C(=O)C6=C(C=C(C=C46)OC)O)O)C)O
Mol Log P
5.195840000000006
In Ch Ikey
CZJNLQOXUCEPOH-UHFFFAOYSA-N
Num Hdonors
4
Drug Likeness
0.28
Num Hacceptors
8
Isomeric Smiles
CC1=CC2=C(C(=C1)O)C(=O)C3=C(C2C4C5=C(C(=CC(=C5)C)O)C(=O)C6=C4C=C(C=C6O)OC)C=C(C=C3O)OC
Canonical Smiles
CC1=CC2=C(C(=C1)O)C(=O)C3=C(C2C4C5=C(C(=CC(=C5)C)O)C(=O)C6=C4C=C(C=C6O)OC)C=C(C=C3O)OC
Herb Alias Names
21871-90-9Physcion-10,10'-bianthronePhysciondianthroneCHEMBL4458918DTXSID80944473CZJNLQOXUCEPOH-UHFFFAOYSA-N4,4',5,5'-Tetrahydroxy-2,2'-dimethoxy-7,7'-dimethyl[9,9'-bianthracene]-10,10'(9H,9'H)-dione
Molecular Formula
C32H26O8
Molecular Formula
C32H26O8
Num Rotatable Bonds
3