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
- 28965
- Core Entity Id
- 35381
- Source Entity Count
- 1
- Preferred Name
- Palmarumycin jc2
- Name En
- Pubchem Id
- 11256093
- Smiles Canonical
- C1C(C2(C3=C(C1=O)C(=CC=C3)O)OC4=CC=CC5=C4C(=CC=C5)O2)O
- Molecular Formula
- C20H14O5
- Molecular Weight
- 334.3270
- Inchikey
- IDPDCBWKAQHWIS-KRWDZBQOSA-N
- Inchi
- InChI=1S/C20H14O5/c21-13-7-3-6-12-19(13)14(22)10-17(23)20(12)24-15-8-1-4-11-5-2-9-16(25-20)18(11)15/h1-9,17,21,23H,10H2/t17-/m0/s1
- Isomeric Smiles
- C1[C@@H](C2(C3=C(C1=O)C(=CC=C3)O)OC4=CC=CC5=C4C(=CC=C5)O2)O
- Cas Id
- Ob Score
- Mol Logp
- 3.1169
- Num H Donors
- 2
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.6610
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Palmarumycin JC2
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Palmarumycin jc2
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Palmarumycin jc2
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
palmarumycin jc2
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(3'S)-3',8'-dihydroxyspiro[[?]-4,4'-tetralin]-1'-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(3'S)-3',8'-dihydroxyspiro[[?]-4,4'-tetralin]-1'-one
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(3'S)-3',8'-dihydroxyspiro[[?]-4,4'-tetralin]-1'-one
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN038663
Tcmid
16543
Pub Chem
11256093
Tcmbank
TCMBANKIN039891
Etcm Ingredient
Palmarumycin JC2
Itcmdb Generated
ITX-INGREDIENT-67C1E02B7EC1
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C20H14O5/c21-13-7-3-6-12-19(13)14(22)10-17(23)20(12)24-15-8-1-4-11-5-2-9-16(25-20)18(11)15/h1-9,17,21,23H,10H2/t17-/m0/s1
Mol Wt
334.3270000000001
Smiles
C1C(C2(C3=C(C1=O)C(=CC=C3)O)OC4=CC=CC5=C4C(=CC=C5)O2)O
Mol Log P
3.116900000000002
In Ch Ikey
IDPDCBWKAQHWIS-KRWDZBQOSA-N
Mol2 Path
/TCM_database/2007_3d_all/16554.mol2
Reference
3847
Num Hdonors
2
Drug Likeness
0.661
Num Hacceptors
5
Isomeric Smiles
C1[C@@H](C2(C3=C(C1=O)C(=CC=C3)O)OC4=CC=CC5=C4C(=CC=C5)O2)O
Canonical Smiles
C1C(C2(C3=C(C1=O)C(=CC=C3)O)OC4=CC=CC5=C4C(=CC=C5)O2)O
Herb Alias Names
(3'S)-3',8'-dihydroxyspiro[[?]-4,4'-tetralin]-1'-one
Molecular Weight
334.080
Molecular Formula
C20H14O5
Molecular Formula
C20H14O5
Molecular Formula
C20H14O5
Num Rotatable Bonds
0
Fda Maximum Daily Dose (Fdamdd)
0.915
Quantitative Estimate Of Drug Likeness（Qed）
0.661