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
- 26786
- Core Entity Id
- 32965
- Source Entity Count
- 1
- Preferred Name
- Mulberrofuran v
- Name En
- Pubchem Id
- 15233697
- Smiles Canonical
- CC(=CCC1=C(C(=C(C=C1O)O)CC=C(C)C)C2=CC3=C(O2)C=C(C=C3)O)C
- Molecular Formula
- C24H26O4
- Molecular Weight
- 378.4680
- Inchikey
- KDAQWQOQVSVFQO-UHFFFAOYSA-N
- Inchi
- InChI=1S/C24H26O4/c1-14(2)5-9-18-20(26)13-21(27)19(10-6-15(3)4)24(18)23-11-16-7-8-17(25)12-22(16)28-23/h5-8,11-13,25-27H,9-10H2,1-4H3
- Isomeric Smiles
- CC(=CCC1=C(C(=C(C=C1O)O)CC=C(C)C)C2=CC3=C(O2)C=C(C=C3)O)C
- Cas Id
- Ob Score
- Mol Logp
- 6.2340
- Num H Donors
- 3
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 5
- Drug Likeness
- 0.4600
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Mulberrofuran V
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Mulberrofuran v
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Mulberrofuran v
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
mulberrofuran v
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN035914
Npass
NPC210804
Tcmid
15045
Pub Chem
15233697
Tcmbank
TCMBANKIN050074
Etcm Ingredient
Mulberrofuran V
Itcmdb Generated
ITX-INGREDIENT-7C42F74B4E61
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C24H26O4/c1-14(2)5-9-18-20(26)13-21(27)19(10-6-15(3)4)24(18)23-11-16-7-8-17(25)12-22(16)28-23/h5-8,11-13,25-27H,9-10H2,1-4H3
Mol Wt
378.4680000000001
Smiles
CC(=CCC1=C(C(=C(C=C1O)O)CC=C(C)C)C2=CC3=C(O2)C=C(C=C3)O)C
Mol Log P
6.234000000000007
In Ch Ikey
KDAQWQOQVSVFQO-UHFFFAOYSA-N
Mol2 Path
/TCM_database/2007_3d_all/15053.mol2
Reference
3034
Num Hdonors
3
Drug Likeness
0.46
Num Hacceptors
4
Isomeric Smiles
CC(=CCC1=C(C(=C(C=C1O)O)CC=C(C)C)C2=CC3=C(O2)C=C(C=C3)O)C
Canonical Smiles
CC(=CCC1=C(C(=C(C=C1O)O)CC=C(C)C)C2=CC3=C(O2)C=C(C=C3)O)C
Molecular Weight
378.180
Molecular Weight
378.5 g/mol
Molecular Formula
C24H26O4
Molecular Formula
C24H26O4
Molecular Formula
C24H26O4
Num Rotatable Bonds
5
Fda Maximum Daily Dose (Fdamdd)
0.825
Quantitative Estimate Of Drug Likeness（Qed）
0.460