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
- 18720
- Core Entity Id
- 23985
- Source Entity Count
- 1
- Preferred Name
- Ethylidene-3,3'-biplumbagin
- Name En
- Pubchem Id
- 10883926
- Smiles Canonical
- CC1=C(C(=O)C2=C(C1=O)C=CC=C2O)C(C)C3=C(C(=O)C4=C(C3=O)C(=CC=C4)O)C
- Molecular Formula
- C24H18O6
- Molecular Weight
- 402.4020
- Inchikey
- WMPUYXKXOLCGPG-UHFFFAOYSA-N
- Inchi
- InChI=1S/C24H18O6/c1-10(17-11(2)21(27)13-6-4-8-15(25)19(13)23(17)29)18-12(3)22(28)14-7-5-9-16(26)20(14)24(18)30/h4-10,25-26H,1-3H3
- Isomeric Smiles
- CC1=C(C(=O)C2=C(C1=O)C=CC=C2O)C(C)C3=C(C(=O)C4=C(C3=O)C(=CC=C4)O)C
- Cas Id
- Ob Score
- Mol Logp
- 3.8251
- Num H Donors
- 2
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.7900
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Ethylidene-3,3'-biplumbagin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Ethylidene-3,3'-biplumbagin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Ethylidene-3,3'-biplumbagin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
ethylidene-3,3'-biplumbagin
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN025931
Npass
NPC159849
Tcmid
7447
Pub Chem
10883926
Tcmbank
TCMBANKIN042802
Etcm Ingredient
Ethylidene-3,3'-biplumbagin
Itcmdb Generated
ITX-INGREDIENT-7E35D6883F10
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C24H18O6/c1-10(17-11(2)21(27)13-6-4-8-15(25)19(13)23(17)29)18-12(3)22(28)14-7-5-9-16(26)20(14)24(18)30/h4-10,25-26H,1-3H3
Mol Wt
402.4020000000002
Smiles
CC1=C(C(=O)C2=C(C1=O)C=CC=C2O)C(C)C3=C(C(=O)C4=C(C3=O)C(=CC=C4)O)C
Mol Log P
3.825100000000003
In Ch Ikey
WMPUYXKXOLCGPG-UHFFFAOYSA-N
Mol2 Path
/TCM_database/2007_3d_all/07448.mol2
Reference
4185
Num Hdonors
2
Drug Likeness
0.79
Num Hacceptors
6
Isomeric Smiles
CC1=C(C(=O)C2=C(C1=O)C=CC=C2O)C(C)C3=C(C(=O)C4=C(C3=O)C(=CC=C4)O)C
Canonical Smiles
CC1=C(C(=O)C2=C(C1=O)C=CC=C2O)C(C)C3=C(C(=O)C4=C(C3=O)C(=CC=C4)O)C
Molecular Weight
402.110
Molecular Formula
C24H18O6
Molecular Formula
C24H18O6
Molecular Formula
C24H18O6
Num Rotatable Bonds
2
Fda Maximum Daily Dose (Fdamdd)
0.919
Quantitative Estimate Of Drug Likeness（Qed）
0.473