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
- 25301
- Core Entity Id
- 31314
- Source Entity Count
- 1
- Preferred Name
- Lythrancepine iii
- Name En
- Pubchem Id
- 12312587
- Smiles Canonical
- CC(=O)OC1CCC2=CC(=C(C=C2)OC)C3=C(C=CC(=C3)C4CC(CC5N4C(C1)CCC5)OC(=O)C)OC
- Molecular Formula
- C31H39NO6
- Molecular Weight
- 521.6540
- Inchikey
- JEJLGHMYBHWNKG-LGUFPPMKSA-N
- Inchi
- InChI=1S/C31H39NO6/c1-19(33)37-25-11-8-21-9-12-30(35-3)27(14-21)28-15-22(10-13-31(28)36-4)29-18-26(38-20(2)34)17-24-7-5-6-23(16-25)32(24)29/h9-10,12-15,23-26,29H,5-8,11,16-18H2,1-4H3/t23-,24-,25+,26-,29+/m0/s1
- Isomeric Smiles
- CC(=O)O[C@@H]1CCC2=CC(=C(C=C2)OC)C3=C(C=CC(=C3)[C@H]4C[C@H](C[C@H]5N4[C@H](C1)CCC5)OC(=O)C)OC
- Cas Id
- Ob Score
- Mol Logp
- 5.6285
- Num H Donors
- 0
- Num H Acceptors
- 7
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.4830
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Lythrancepine III
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Lythrancepine iii
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Lythrancepine iii
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
lythrancepine iii
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN034063
Tcmid
13264
Pub Chem
12312587
Tcmbank
TCMBANKIN029166
Etcm Ingredient
Lythrancepine III
Itcmdb Generated
ITX-INGREDIENT-624D92D12AAD
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C31H39NO6/c1-19(33)37-25-11-8-21-9-12-30(35-3)27(14-21)28-15-22(10-13-31(28)36-4)29-18-26(38-20(2)34)17-24-7-5-6-23(16-25)32(24)29/h9-10,12-15,23-26,29H,5-8,11,16-18H2,1-4H3/t23-,24-,25+,26-,29+/m0/s1
Mol Wt
521.6540000000005
Smiles
CC(=O)OC1CCC2=CC(=C(C=C2)OC)C3=C(C=CC(=C3)C4CC(CC5N4C(C1)CCC5)OC(=O)C)OC
Mol Log P
5.628500000000006
In Ch Ikey
JEJLGHMYBHWNKG-LGUFPPMKSA-N
Num Hdonors
0
Drug Likeness
0.483
Num Hacceptors
7
Isomeric Smiles
CC(=O)O[C@@H]1CCC2=CC(=C(C=C2)OC)C3=C(C=CC(=C3)[C@H]4C[C@H](C[C@H]5N4[C@H](C1)CCC5)OC(=O)C)OC
Canonical Smiles
CC(=O)OC1CCC2=CC(=C(C=C2)OC)C3=C(C=CC(=C3)C4CC(CC5N4C(C1)CCC5)OC(=O)C)OC
Molecular Weight
521.280
Molecular Weight
521.6 g/mol
Molecular Formula
C31H39NO6
Molecular Formula
C31H39NO6
Molecular Formula
C31H39NO6
Num Rotatable Bonds
4
Fda Maximum Daily Dose (Fdamdd)
0.988
Quantitative Estimate Of Drug Likeness（Qed）
0.483