Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 3Ingredient: 1Links: 3
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 8932
- Core Entity Id
- 13095
- Source Entity Count
- 1
- Preferred Name
- 8-methyllycoctonine
- Name En
- Pubchem Id
- 24892992
- Smiles Canonical
- CCN1CC2(CCC(C34C2C(C(C31)(C5(CC(C6CC4C5C6OC)OC)OC)O)OC)OC)CO
- Molecular Formula
- C26H43NO7
- Molecular Weight
- 481.6300
- Inchikey
- ZSZBLSHAQNIIEE-VTLHUVBLSA-N
- Inchi
- InChI=1S/C26H43NO7/c1-7-27-12-23(13-28)9-8-17(31-3)25-15-10-14-16(30-2)11-24(34-6,18(15)19(14)32-4)26(29,22(25)27)21(33-5)20(23)25/h14-22,28-29H,7-13H2,1-6H3/t14?,15?,16-,17?,18?,19?,20?,21?,22?,23-,24+,25?,26?/m0/s1
- Isomeric Smiles
- CCN1C[C@@]2(CCC(C34C2C(C(C31)([C@]5(C[C@@H](C6CC4C5C6OC)OC)OC)O)OC)OC)CO
- Cas Id
- Ob Score
- Mol Logp
- 0.9251
- Num H Donors
- 2
- Num H Acceptors
- 8
- Num Rotatable Bonds
- 7
- Drug Likeness
- 0.5550
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
8-Methyllycoctonine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
8-methyllycoctonine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
8-methyllycoctonine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
8-methyllycoctonine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(6S,8R,13S)-11-ethyl-13-(hydroxymethyl)-4,6,8,16,18-pentamethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-9-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
(6S,8R,13S)-11-ethyl-13-(hydroxymethyl)-4,6,8,16,18-pentamethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-9-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:229039
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:229039
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(6S,8R,13S)-11-ethyl-13-(hydroxymethyl)-4,6,8,16,18-pentamethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-9-olCHEBI:229039
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN013832
Npass
NPC67282
Tcmid
14562
Pub Chem
24892992
Tcmbank
TCMBANKIN005443
Etcm Ingredient
8-Methyllycoctonine
Itcmdb Generated
ITX-INGREDIENT-C9DEBD1C6ACC
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C26H43NO7/c1-7-27-12-23(13-28)9-8-17(31-3)25-15-10-14-16(30-2)11-24(34-6,18(15)19(14)32-4)26(29,22(25)27)21(33-5)20(23)25/h14-22,28-29H,7-13H2,1-6H3/t14?,15?,16-,17?,18?,19?,20?,21?,22?,23-,24+,25?,26?/m0/s1
Mol Wt
481.6300000000003
Smiles
CCN1CC2(CCC(C34C2C(C(C31)(C5(CC(C6CC4C5C6OC)OC)OC)O)OC)OC)CO
Mol Log P
0.925100000000002
In Ch Ikey
ZSZBLSHAQNIIEE-VTLHUVBLSA-N
Num Hdonors
2
Drug Likeness
0.555
Num Hacceptors
8
Isomeric Smiles
CCN1C[C@@]2(CCC(C34C2C(C(C31)([C@]5(C[C@@H](C6CC4C5C6OC)OC)OC)O)OC)OC)CO
Canonical Smiles
CCN1CC2(CCC(C34C2C(C(C31)(C5(CC(C6CC4C5C6OC)OC)OC)O)OC)OC)CO
Herb Alias Names
CHEBI:229039(6S,8R,13S)-11-ethyl-13-(hydroxymethyl)-4,6,8,16,18-pentamethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-9-ol
Molecular Weight
481.300
Molecular Formula
C26H43NO7
Molecular Formula
C26H43NO7
Molecular Formula
C26H43NO7
Num Rotatable Bonds
7
Fda Maximum Daily Dose (Fdamdd)
0.017
Quantitative Estimate Of Drug Likeness（Qed）
0.555