Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
Click a node to open it in a new tab
Herb: 1Ingredient: 1Reference: 1Target: 2Links: 4
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 10297
- Core Entity Id
- 14605
- Source Entity Count
- 1
- Preferred Name
- Α-conidendrin
- Name En
- Pubchem Id
- 457194
- Smiles Canonical
- COC1=C(C=C2C(C3COC(=O)C3CC2=C1)C4=CC(=C(C=C4)O)OC)O
- Molecular Formula
- C20H20O6
- Molecular Weight
- 356.3740
- Inchikey
- CAYMSCGTKZIVTN-TYILLQQXSA-N
- Inchi
- InChI=1S/C20H20O6/c1-24-17-6-10(3-4-15(17)21)19-12-8-16(22)18(25-2)7-11(12)5-13-14(19)9-26-20(13)23/h3-4,6-8,13-14,19,21-22H,5,9H2,1-2H3/t13-,14+,19+/m1/s1
- Isomeric Smiles
- COC1=C(C=C2[C@@H]([C@H]3COC(=O)[C@@H]3CC2=C1)C4=CC(=C(C=C4)O)OC)O
- Cas Id
- Ob Score
- Mol Logp
- 2.5922
- Num H Donors
- 2
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.8230
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Α-conidendrin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Α-conidendrin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
α-Conidendrin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
α-conidendrin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
.alpha.-Conidendrin
Role
alias
Source
itcmdb_public
Preferred
No
Name
518-55-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
518-55-8
Role
alias
Source
HERB_v2
Preferred
No
Name
83D6S2EBN0
Role
alias
Source
itcmdb_public
Preferred
No
Name
83D6S2EBN0
Role
alias
Source
HERB_v2
Preferred
No
Name
Conidendrin
Role
alias
Source
HERB_v2
Preferred
No
Name
Conidendrin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Conidendrin, alpha-
Role
alias
Source
HERB_v2
Preferred
No
Name
Conidendrin, alpha-
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC 4586
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC 4586
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC 642786
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC 642786
Role
alias
Source
HERB_v2
Preferred
No
Name
alpha-Conidendrin
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
.alpha.-Conidendrin518-55-883D6S2EBN0ConidendrinConidendrin, alpha-NSC 4586NSC 642786alpha-Conidendrin
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN015460
Npass
NPC29599
Tcmid
3980
Pub Chem
457194
Tcmbank
TCMBANKIN045651
Etcm Ingredient
α-Conidendrin
Itcmdb Generated
ITX-INGREDIENT-F811CB4EA608
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C20H20O6/c1-24-17-6-10(3-4-15(17)21)19-12-8-16(22)18(25-2)7-11(12)5-13-14(19)9-26-20(13)23/h3-4,6-8,13-14,19,21-22H,5,9H2,1-2H3/t13-,14+,19+/m1/s1
Mol Wt
356.374
Smiles
COC1=C(C=C2C(C3COC(=O)C3CC2=C1)C4=CC(=C(C=C4)O)OC)O
Mol Log P
2.592200000000001
In Ch Ikey
CAYMSCGTKZIVTN-TYILLQQXSA-N
Mol2 Path
/TCM_database/2007_3d_all/03980.mol2
Reference
4661, 5407
Num Hdonors
2
Drug Likeness
0.823
Num Hacceptors
6
Isomeric Smiles
COC1=C(C=C2[C@@H]([C@H]3COC(=O)[C@@H]3CC2=C1)C4=CC(=C(C=C4)O)OC)O
Canonical Smiles
COC1=C(C=C2C(C3COC(=O)C3CC2=C1)C4=CC(=C(C=C4)O)OC)O
Herb Alias Names
alpha-ConidendrinConidendrin(-)-alpha-Conidendrin518-55-8.alpha.-ConidendrinConidendrin, alpha-NSC 4586(-)-.alpha.-Conidendrin83D6S2EBN0NSC 642786
Molecular Weight
356.130
Molecular Formula
C20H20O6
Molecular Formula
C20H20O6
Molecular Formula
C20H20O6
Num Rotatable Bonds
3
Fda Maximum Daily Dose (Fdamdd)
0.903
Quantitative Estimate Of Drug Likeness（Qed）
0.823