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
- 26788
- Core Entity Id
- 32967
- Source Entity Count
- 1
- Preferred Name
- Mulberrofuran x
- Name En
- Pubchem Id
- 11798274
- Smiles Canonical
- CC(=CCCC(=CCC1=C(C=CC2=C1OC(=C2)C3=C4CC(OC4=CC(=C3)O)C(C)(C)O)O)C)C
- Molecular Formula
- C29H34O5
- Molecular Weight
- 462.5860
- Inchikey
- HDAQXXCKXVBBEI-XHLFLETQSA-N
- Inchi
- InChI=1S/C29H34O5/c1-17(2)7-6-8-18(3)9-11-21-24(31)12-10-19-13-25(34-28(19)21)22-14-20(30)15-26-23(22)16-27(33-26)29(4,5)32/h7,9-10,12-15,27,30-32H,6,8,11,16H2,1-5H3/b18-9+/t27-/m1/s1
- Isomeric Smiles
- CC(=CCC/C(=C/CC1=C(C=CC2=C1OC(=C2)C3=C4C[C@@H](OC4=CC(=C3)O)C(C)(C)O)O)/C)C
- Cas Id
- Ob Score
- Mol Logp
- 6.8206
- Num H Donors
- 3
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 7
- Drug Likeness
- 0.3360
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Mulberrofuran X
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Mulberrofuran x
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Mulberrofuran x
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
mulberrofuran x
Role
preferred
Source
TCMBank
Preferred
Yes
Name
329319-22-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
329319-22-4
Role
alias
Source
HERB_v2
Preferred
No
Name
7-((2E)-3,7-dimethylocta-2,6-dienyl)-2-((2R)-6-hydroxy-2-(2-hydroxypropan-2-yl)-2,3-dihydro-1-benzofuran-4-yl)-1-benzofuran-6-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
7-[(2E)-3,7-dimethylocta-2,6-dienyl]-2-[(2R)-6-hydroxy-2-(2-hydroxypropan-2-yl)-2,3-dihydro-1-benzofuran-4-yl]-1-benzofuran-6-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL459623
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL459623
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
329319-22-47-((2E)-3,7-dimethylocta-2,6-dienyl)-2-((2R)-6-hydroxy-2-(2-hydroxypropan-2-yl)-2,3-dihydro-1-benzofuran-4-yl)-1-benzofuran-6-ol7-[(2E)-3,7-dimethylocta-2,6-dienyl]-2-[(2R)-6-hydroxy-2-(2-hydroxypropan-2-yl)-2,3-dihydro-1-benzofuran-4-yl]-1-benzofuran-6-olCHEMBL459623
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN035916
Npass
NPC53640
Tcmid
15047
Tcm Id
2509
Pub Chem
11798274
Tcmbank
TCMBANKIN046385
Etcm Ingredient
Mulberrofuran X
Itcmdb Generated
ITX-INGREDIENT-F94B4F44FE79
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C29H34O5/c1-17(2)7-6-8-18(3)9-11-21-24(31)12-10-19-13-25(34-28(19)21)22-14-20(30)15-26-23(22)16-27(33-26)29(4,5)32/h7,9-10,12-15,27,30-32H,6,8,11,16H2,1-5H3/b18-9+/t27-/m1/s1
Mol Wt
462.5860000000002
Smiles
CC(=CCCC(=CCC1=C(C=CC2=C1OC(=C2)C3=C4CC(OC4=CC(=C3)O)C(C)(C)O)O)C)C
Mol Log P
6.820600000000009
In Ch Ikey
HDAQXXCKXVBBEI-XHLFLETQSA-N
Mol2 Path
/TCM_database/2007_3d_all/15055.mol2
Reference
3034
Num Hdonors
3
Drug Likeness
0.336
Num Hacceptors
5
Isomeric Smiles
CC(=CCC/C(=C/CC1=C(C=CC2=C1OC(=C2)C3=C4C[C@@H](OC4=CC(=C3)O)C(C)(C)O)O)/C)C
Canonical Smiles
CC(=CCCC(=CCC1=C(C=CC2=C1OC(=C2)C3=C4CC(OC4=CC(=C3)O)C(C)(C)O)O)C)C
Herb Alias Names
7-((2E)-3,7-dimethylocta-2,6-dienyl)-2-((2R)-6-hydroxy-2-(2-hydroxypropan-2-yl)-2,3-dihydro-1-benzofuran-4-yl)-1-benzofuran-6-ol7-[(2E)-3,7-dimethylocta-2,6-dienyl]-2-[(2R)-6-hydroxy-2-(2-hydroxypropan-2-yl)-2,3-dihydro-1-benzofuran-4-yl]-1-benzofuran-6-olCHEMBL459623329319-22-4
Molecular Weight
462.240
Molecular Weight
462.6 g/mol
Molecular Formula
C29H34O5
Molecular Formula
C29H34O5
Molecular Formula
C29H34O5
Num Rotatable Bonds
7
Fda Maximum Daily Dose (Fdamdd)
0.955
Quantitative Estimate Of Drug Likeness（Qed）
0.336