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Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 38001
- Core Entity Id
- 61016
- Source Entity Count
- 1
- Preferred Name
- 1,2-dehydroapateline
- Name En
- Pubchem Id
- 44559250
- Smiles Canonical
- CN1CCC2=CC(=C3C4=C2C1CC5=CC=C(C=C5)OC6=C(C=CC(=C6)CC7=NCCC8=CC(=C(O4)C=C87)O3)O)OC
- Molecular Formula
- C34H30N2O5
- Molecular Weight
- 546.6230
- Inchikey
- HUUXXMNWOPUALW-SANMLTNESA-N
- Inchi
- InChI=1S/C34H30N2O5/c1-36-12-10-22-17-31(38-2)33-34-32(22)26(36)14-19-3-6-23(7-4-19)39-28-15-20(5-8-27(28)37)13-25-24-18-30(41-34)29(40-33)16-21(24)9-11-35-25/h3-8,15-18,26,37H,9-14H2,1-2H3/t26-/m0/s1
- Isomeric Smiles
- CN1CCC2=CC(=C3C4=C2[C@@H]1CC5=CC=C(C=C5)OC6=C(C=CC(=C6)CC7=NCCC8=CC(=C(O4)C=C87)O3)O)OC
- Cas Id
- Ob Score
- Mol Logp
- 6.7641
- Num H Donors
- 1
- Num H Acceptors
- 7
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.2500
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
1,2-Dehydroapateline
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
1,2-dehydroapateline
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
1,2-dehydroapateline
Role
preferred
Source
TCMBank
Preferred
Yes
Name
1,2-dehydroapateline
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(21S)-27-methoxy-22-methyl-15,29,31-trioxa-7,22-diazaoctacyclo(19.9.3.216,19.14,30.110,14.03,8.025,33.028,32)heptatriaconta-1(30),2,4(34),7,10(37),11,13,16,18,25,27,32,35-tridecaen-13-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
(21S)-27-methoxy-22-methyl-15,29,31-trioxa-7,22-diazaoctacyclo[19.9.3.216,19.14,30.110,14.03,8.025,33.028,32]heptatriaconta-1(30),2,4(34),7,10(37),11,13,16,18,25,27,32,35-tridecaen-13-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL390616
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL390616
Role
alias
Source
itcmdb_public
Preferred
No
Name
dehydroapateline
Role
alias
Source
HERB_v2
Preferred
No
Name
dehydroapateline
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(21S)-27-methoxy-22-methyl-15,29,31-trioxa-7,22-diazaoctacyclo(19.9.3.216,19.14,30.110,14.03,8.025,33.028,32)heptatriaconta-1(30),2,4(34),7,10(37),11,13,16,18,25,27,32,35-tridecaen-13-ol(21S)-27-methoxy-22-methyl-15,29,31-trioxa-7,22-diazaoctacyclo[19.9.3.216,19.14,30.110,14.03,8.025,33.028,32]heptatriaconta-1(30),2,4(34),7,10(37),11,13,16,18,25,27,32,35-tridecaen-13-olCHEMBL390616dehydroapateline
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN000777
Npass
NPC85381
Tcmid
4876
Pub Chem
44559250
Tcmbank
TCMBANKIN037984
Etcm Ingredient
1,2-Dehydroapateline
Itcmdb Generated
ITX-INGREDIENT-6D687AFD8DED
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C34H30N2O5/c1-36-12-10-22-17-31(38-2)33-34-32(22)26(36)14-19-3-6-23(7-4-19)39-28-15-20(5-8-27(28)37)13-25-24-18-30(41-34)29(40-33)16-21(24)9-11-35-25/h3-8,15-18,26,37H,9-14H2,1-2H3/t26-/m0/s1
Mol Wt
546.6230000000004
Smiles
CN1CCC2=CC(=C3C4=C2C1CC5=CC=C(C=C5)OC6=C(C=CC(=C6)CC7=NCCC8=CC(=C(O4)C=C87)O3)O)OC
Mol Log P
6.764100000000007
In Ch Ikey
HUUXXMNWOPUALW-SANMLTNESA-N
Mol2 Path
/TCM_database/2007_3d_all/04877.mol2
Reference
4051
Num Hdonors
1
Drug Likeness
0.25
Num Hacceptors
7
Isomeric Smiles
CN1CCC2=CC(=C3C4=C2[C@@H]1CC5=CC=C(C=C5)OC6=C(C=CC(=C6)CC7=NCCC8=CC(=C(O4)C=C87)O3)O)OC
Canonical Smiles
CN1CCC2=CC(=C3C4=C2C1CC5=CC=C(C=C5)OC6=C(C=CC(=C6)CC7=NCCC8=CC(=C(O4)C=C87)O3)O)OC
Herb Alias Names
dehydroapateline(21S)-27-methoxy-22-methyl-15,29,31-trioxa-7,22-diazaoctacyclo(19.9.3.216,19.14,30.110,14.03,8.025,33.028,32)heptatriaconta-1(30),2,4(34),7,10(37),11,13,16,18,25,27,32,35-tridecaen-13-ol(21S)-27-methoxy-22-methyl-15,29,31-trioxa-7,22-diazaoctacyclo[19.9.3.216,19.14,30.110,14.03,8.025,33.028,32]heptatriaconta-1(30),2,4(34),7,10(37),11,13,16,18,25,27,32,35-tridecaen-13-olCHEMBL390616
Molecular Weight
546.220
Molecular Formula
C34H30N2O5
Molecular Formula
C34H30N2O5
Molecular Formula
C34H30N2O5
Num Rotatable Bonds
1
Fda Maximum Daily Dose (Fdamdd)
0.969
Quantitative Estimate Of Drug Likeness（Qed）
0.250