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
- 25306
- Core Entity Id
- 31320
- Source Entity Count
- 1
- Preferred Name
- Lythrancine vi
- Name En
- Pubchem Id
- 5319147
- Smiles Canonical
- CC(=O)OC1CC2C3=CC(=C(C=C3)OC)C4=C(C=CC(=C4)CCC(CC5N2C(C1OC(=O)C)CCC5)O)OC
- Molecular Formula
- C31H39NO7
- Molecular Weight
- 537.6530
- Inchikey
- ACYWTXFPIHCNKG-QKKKNDKMSA-N
- Inchi
- InChI=1S/C31H39NO7/c1-18(33)38-30-17-27-21-10-13-29(37-4)25(15-21)24-14-20(9-12-28(24)36-3)8-11-23(35)16-22-6-5-7-26(32(22)27)31(30)39-19(2)34/h9-10,12-15,22-23,26-27,30-31,35H,5-8,11,16-17H2,1-4H3/t22-,23+,26?,27+,30?,31?/m0/s1
- Isomeric Smiles
- CC(=O)OC1C[C@@H]2C3=CC(=C(C=C3)OC)C4=C(C=CC(=C4)CC[C@H](C[C@H]5N2C(C1OC(=O)C)CCC5)O)OC
- Cas Id
- Ob Score
- Mol Logp
- 4.5993
- Num H Donors
- 1
- Num H Acceptors
- 8
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.5660
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Lythrancine VI
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Lythrancine vi
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Lythrancine vi
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
lythrancine vi
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN034069
Npass
NPC170850
Tcmid
13270
Pub Chem
5319147
Tcmbank
TCMBANKIN006645
Etcm Ingredient
Lythrancine VI
Itcmdb Generated
ITX-INGREDIENT-E4125D25F9C2
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C31H39NO7/c1-18(33)38-30-17-27-21-10-13-29(37-4)25(15-21)24-14-20(9-12-28(24)36-3)8-11-23(35)16-22-6-5-7-26(32(22)27)31(30)39-19(2)34/h9-10,12-15,22-23,26-27,30-31,35H,5-8,11,16-17H2,1-4H3/t22-,23+,26?,27+,30?,31?/m0/s1
Mol Wt
537.6530000000004
Smiles
CC(=O)OC1CC2C3=CC(=C(C=C3)OC)C4=C(C=CC(=C4)CCC(CC5N2C(C1OC(=O)C)CCC5)O)OC
Mol Log P
4.599300000000005
In Ch Ikey
ACYWTXFPIHCNKG-QKKKNDKMSA-N
Num Hdonors
1
Drug Likeness
0.566
Num Hacceptors
8
Isomeric Smiles
CC(=O)OC1C[C@@H]2C3=CC(=C(C=C3)OC)C4=C(C=CC(=C4)CC[C@H](C[C@H]5N2C(C1OC(=O)C)CCC5)O)OC
Canonical Smiles
CC(=O)OC1CC2C3=CC(=C(C=C3)OC)C4=C(C=CC(=C4)CCC(CC5N2C(C1OC(=O)C)CCC5)O)OC
Molecular Weight
537.270
Molecular Formula
C31H39NO7
Molecular Formula
C31H39NO7
Molecular Formula
C31H39NO7
Num Rotatable Bonds
4
Fda Maximum Daily Dose (Fdamdd)
0.982
Quantitative Estimate Of Drug Likeness（Qed）
0.566