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
- 19401
- Core Entity Id
- 24745
- Source Entity Count
- 1
- Preferred Name
- Franchetine
- Name En
- Pubchem Id
- 101713139
- Smiles Canonical
- CCN1CC2(CCC(C34C2C(C=C5CC(C6CC3C5C6OC(=O)C7=CC=CC=C7)OC)OC41)OC)COC
- Molecular Formula
- C31H41NO6
- Molecular Weight
- 523.6700
- Inchikey
- PRSZAYFQYPQWDR-FINCBECVSA-N
- Inchi
- InChI=1S/C31H41NO6/c1-5-32-16-30(17-34-2)12-11-24(36-4)31-21-15-20-22(35-3)13-19(14-23(27(30)31)37-29(31)32)25(21)26(20)38-28(33)18-9-7-6-8-10-18/h6-10,14,20-27,29H,5,11-13,15-17H2,1-4H3/t20-,21-,22+,23+,24+,25-,26+,27-,29-,30+,31+/m1/s1
- Isomeric Smiles
- CCN1C[C@@]2(CC[C@@H]([C@]34[C@@H]2[C@H](C=C5C[C@@H]([C@H]6C[C@@H]3[C@@H]5[C@H]6OC(=O)C7=CC=CC=C7)OC)O[C@H]41)OC)COC
- Cas Id
- 88661-42-1
- Ob Score
- Mol Logp
- 3.9276
- Num H Donors
- 0
- Num H Acceptors
- 7
- Num Rotatable Bonds
- 7
- Drug Likeness
- 0.3960
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Franchetine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Franchetine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Franchetine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
franchetine
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Cas
88661-42-1
Herb
HBIN026725
Tcmid
7934
Tcm Id
4318
Pub Chem
101713139
Tcmbank
TCMBANKIN038662
Etcm Ingredient
Franchetine
Itcmdb Generated
ITX-INGREDIENT-9A267AB57A83
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C31H41NO6/c1-5-32-16-30(17-34-2)12-11-24(36-4)31-21-15-20-22(35-3)13-19(14-23(27(30)31)37-29(31)32)25(21)26(20)38-28(33)18-9-7-6-8-10-18/h6-10,14,20-27,29H,5,11-13,15-17H2,1-4H3/t20-,21-,22+,23+,24+,25-,26+,27-,29-,30+,31+/m1/s1
Mol Wt
523.6700000000003
Cas Id
88661-42-1
Smiles
CCN1CC2(CCC(C34C2C(C=C5CC(C6CC3C5C6OC(=O)C7=CC=CC=C7)OC)OC41)OC)COC
Mol Log P
3.927600000000004
In Ch Ikey
PRSZAYFQYPQWDR-FINCBECVSA-N
Mol2 Path
/TCM_database/2007_3d_all/07935.mol2
Reference
4678
Num Hdonors
0
Drug Likeness
0.396
Num Hacceptors
7
Isomeric Smiles
CCN1C[C@@]2(CC[C@@H]([C@]34[C@@H]2[C@H](C=C5C[C@@H]([C@H]6C[C@@H]3[C@@H]5[C@H]6OC(=O)C7=CC=CC=C7)OC)O[C@H]41)OC)COC
Canonical Smiles
CCN1CC2(CCC(C34C2C(C=C5CC(C6CC3C5C6OC(=O)C7=CC=CC=C7)OC)OC41)OC)COC
Molecular Weight
523.290
Molecular Weight
523.66
Molecular Formula
C31H41NO6
Molecular Formula
C31H41NO6
Molecular Formula
C31H41NO6
Num Rotatable Bonds
7
Fda Maximum Daily Dose (Fdamdd)
0.892
Quantitative Estimate Of Drug Likeness（Qed）
0.396