Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 2Ingredient: 1Target: 1Links: 4
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 22707
- Core Entity Id
- 28423
- Source Entity Count
- 1
- Preferred Name
- Isoleurosine
- Name En
- Pubchem Id
- 161300
- Smiles Canonical
- CCC1CC2CC(C3=C(CCN(C2)C1)C4=CC=CC=C4N3)(C5=C(C=C6C(=C5)C78CCN9C7C(C=CC9)(C(C(C8N6C)(C(=O)OC)O)OC(=O)C)CC)OC)C(=O)OC
- Molecular Formula
- C46H58N4O8
- Molecular Weight
- 794.9900
- Inchikey
- AGKYIOIIEPFTEV-XAYRGYGFSA-N
- Inchi
- InChI=1S/C46H58N4O8/c1-8-28-21-29-24-45(41(52)56-6,37-31(15-19-49(25-28)26-29)30-13-10-11-14-34(30)47-37)33-22-32-35(23-36(33)55-5)48(4)39-44(32)17-20-50-18-12-16-43(9-2,38(44)50)40(58-27(3)51)46(39,54)42(53)57-7/h10-14,16,22-23,28-29,38-40,47,54H,8-9,15,17-21,24-26H2,1-7H3/t28-,29+,38+,39-,40-,43-,44-,45+,46+/m1/s1
- Isomeric Smiles
- CC[C@@H]1C[C@H]2C[C@@](C3=C(CCN(C2)C1)C4=CC=CC=C4N3)(C5=C(C=C6C(=C5)[C@]78CCN9[C@H]7[C@@](C=CC9)([C@H]([C@@]([C@@H]8N6C)(C(=O)OC)O)OC(=O)C)CC)OC)C(=O)OC
- Cas Id
- Ob Score
- Mol Logp
- 4.8760
- Num H Donors
- 2
- Num H Acceptors
- 11
- Num Rotatable Bonds
- 7
- Drug Likeness
- 0.1930
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Isoleurosine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Isoleurosine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Isoleurosine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
isoleurosine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
20072-25-7
Role
alias
Source
HERB_v2
Preferred
No
Name
20072-25-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
4'-Deoxyvinblastine
Role
alias
Source
HERB_v2
Preferred
No
Name
4'-Deoxyvinblastine
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID00942097
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID00942097
Role
alias
Source
HERB_v2
Preferred
No
Name
Methyl 4-(acetyloxy)-15-[5-ethyl-9-(methoxycarbonyl)-1,4,5,6,7,8,9,10-octahydro-2H-3,7-methanoazacycloundecino[5,4-b]indol-9-yl]-3-hydroxy-16-methoxy-1-methyl-6,7-didehydroaspidospermidine-3-carboxylate
Role
alias
Source
itcmdb_public
Preferred
No
Name
Methyl 4-(acetyloxy)-15-[5-ethyl-9-(methoxycarbonyl)-1,4,5,6,7,8,9,10-octahydro-2H-3,7-methanoazacycloundecino[5,4-b]indol-9-yl]-3-hydroxy-16-methoxy-1-methyl-6,7-didehydroaspidospermidine-3-carboxylate
Role
alias
Source
HERB_v2
Preferred
No
Name
Vincaleukoblastine, 4'-deoxy-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Vincaleukoblastine, 4'-deoxy-
Role
alias
Source
HERB_v2
Preferred
No
Name
methyl (1R,9R,10S,11R,12R,19R)-11-acetyloxy-12-ethyl-4-[(13S,15S,17R)-17-ethyl-13-methoxycarbonyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carboxylate
Role
alias
Source
HERB_v2
Preferred
No
Name
methyl (1R,9R,10S,11R,12R,19R)-11-acetyloxy-12-ethyl-4-[(13S,15S,17R)-17-ethyl-13-methoxycarbonyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carboxylate
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
20072-25-74'-DeoxyvinblastineDTXSID00942097Methyl 4-(acetyloxy)-15-[5-ethyl-9-(methoxycarbonyl)-1,4,5,6,7,8,9,10-octahydro-2H-3,7-methanoazacycloundecino[5,4-b]indol-9-yl]-3-hydroxy-16-methoxy-1-methyl-6,7-didehydroaspidospermidine-3-carboxylateVincaleukoblastine, 4'-deoxy-methyl (1R,9R,10S,11R,12R,19R)-11-acetyloxy-12-ethyl-4-[(13S,15S,17R)-17-ethyl-13-methoxycarbonyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carboxylate
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN030867
Tcmid
11486
Pub Chem
161300
Tcmbank
TCMBANKIN008852
Etcm Ingredient
Isoleurosine
Itcmdb Generated
ITX-INGREDIENT-BB0FC3229FEA
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C46H58N4O8/c1-8-28-21-29-24-45(41(52)56-6,37-31(15-19-49(25-28)26-29)30-13-10-11-14-34(30)47-37)33-22-32-35(23-36(33)55-5)48(4)39-44(32)17-20-50-18-12-16-43(9-2,38(44)50)40(58-27(3)51)46(39,54)42(53)57-7/h10-14,16,22-23,28-29,38-40,47,54H,8-9,15,17-21,24-26H2,1-7H3/t28-,29+,38+,39-,40-,43-,44-,45+,46+/m1/s1
Mol Wt
794.9900000000001
Smiles
CCC1CC2CC(C3=C(CCN(C2)C1)C4=CC=CC=C4N3)(C5=C(C=C6C(=C5)C78CCN9C7C(C=CC9)(C(C(C8N6C)(C(=O)OC)O)OC(=O)C)CC)OC)C(=O)OC
Mol Log P
4.876000000000005
In Ch Ikey
AGKYIOIIEPFTEV-XAYRGYGFSA-N
Num Hdonors
2
Drug Likeness
0.193
Num Hacceptors
11
Isomeric Smiles
CC[C@@H]1C[C@H]2C[C@@](C3=C(CCN(C2)C1)C4=CC=CC=C4N3)(C5=C(C=C6C(=C5)[C@]78CCN9[C@H]7[C@@](C=CC9)([C@H]([C@@]([C@@H]8N6C)(C(=O)OC)O)OC(=O)C)CC)OC)C(=O)OC
Canonical Smiles
CCC1CC2CC(C3=C(CCN(C2)C1)C4=CC=CC=C4N3)(C5=C(C=C6C(=C5)C78CCN9C7C(C=CC9)(C(C(C8N6C)(C(=O)OC)O)OC(=O)C)CC)OC)C(=O)OC
Herb Alias Names
4'-Deoxyvinblastine20072-25-7Vincaleukoblastine, 4'-deoxy-methyl (1R,9R,10S,11R,12R,19R)-11-acetyloxy-12-ethyl-4-[(13S,15S,17R)-17-ethyl-13-methoxycarbonyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carboxylateDTXSID00942097Methyl 4-(acetyloxy)-15-[5-ethyl-9-(methoxycarbonyl)-1,4,5,6,7,8,9,10-octahydro-2H-3,7-methanoazacycloundecino[5,4-b]indol-9-yl]-3-hydroxy-16-methoxy-1-methyl-6,7-didehydroaspidospermidine-3-carboxylate
Molecular Weight
794.430
Molecular Weight
795 g/mol
Molecular Formula
C46H58N4O8
Molecular Formula
C46H58N4O8
Molecular Formula
C46H58N4O8
Num Rotatable Bonds
7
Fda Maximum Daily Dose (Fdamdd)
0.968
Quantitative Estimate Of Drug Likeness（Qed）
0.193