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
- 25346
- Core Entity Id
- 31366
- Source Entity Count
- 1
- Preferred Name
- Macrocarpine a
- Name En
- Pubchem Id
- 71720003
- Smiles Canonical
- CC1C(C2CC3C4=C(CC(C2CO1)N3C)C5=CC=CC=C5N4C)CO
- Molecular Formula
- C21H28N2O2
- Molecular Weight
- 340.4670
- Inchikey
- IYRQKBCVJYGVMJ-YCFPOQHFSA-N
- Inchi
- InChI=1S/C21H28N2O2/c1-12-16(10-24)14-8-20-21-15(9-19(22(20)2)17(14)11-25-12)13-6-4-5-7-18(13)23(21)3/h4-7,12,14,16-17,19-20,24H,8-11H2,1-3H3/t12-,14-,16-,17+,19-,20-/m0/s1
- Isomeric Smiles
- C[C@H]1[C@@H]([C@@H]2C[C@H]3C4=C(C[C@@H]([C@@H]2CO1)N3C)C5=CC=CC=C5N4C)CO
- Cas Id
- Ob Score
- Mol Logp
- 2.7392
- Num H Donors
- 1
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.8670
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Macrocarpine A
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Macrocarpine a
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Macrocarpine a
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
macrocarpine a
Role
preferred
Source
TCMBank
Preferred
Yes
Name
((1S,12S,13R,16S,17S,18R)-3,16,20-trimethyl-15-oxa-3,20-diazapentacyclo(10.7.1.02,10.04,9.013,18)icosa-2(10),4,6,8-tetraen-17-yl)methanol
Role
alias
Source
HERB_v2
Preferred
No
Name
685508-25-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
685508-25-2
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL2332141
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL2332141
Role
alias
Source
HERB_v2
Preferred
No
Name
Macrocarpine B
Role
alias
Source
itcmdb_public
Preferred
No
Name
Macrocarpine B
Role
alias
Source
HERB_v2
Preferred
No
Name
[(1S,12S,13R,16S,17S,18R)-3,16,20-trimethyl-15-oxa-3,20-diazapentacyclo[10.7.1.02,10.04,9.013,18]icosa-2(10),4,6,8-tetraen-17-yl]methanol
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
((1S,12S,13R,16S,17S,18R)-3,16,20-trimethyl-15-oxa-3,20-diazapentacyclo(10.7.1.02,10.04,9.013,18)icosa-2(10),4,6,8-tetraen-17-yl)methanol685508-25-2CHEMBL2332141Macrocarpine B[(1S,12S,13R,16S,17S,18R)-3,16,20-trimethyl-15-oxa-3,20-diazapentacyclo[10.7.1.02,10.04,9.013,18]icosa-2(10),4,6,8-tetraen-17-yl]methanol
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN034122
Npass
NPC24594
Tcmid
13309
Pub Chem
71720003
Tcmbank
TCMBANKIN041460
Etcm Ingredient
Macrocarpine A
Itcmdb Generated
ITX-INGREDIENT-8BD3AD3AF4C7
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C21H28N2O2/c1-12-16(10-24)14-8-20-21-15(9-19(22(20)2)17(14)11-25-12)13-6-4-5-7-18(13)23(21)3/h4-7,12,14,16-17,19-20,24H,8-11H2,1-3H3/t12-,14-,16-,17+,19-,20-/m0/s1
Mol Wt
340.4670000000001
Smiles
CC1C(C2CC3C4=C(CC(C2CO1)N3C)C5=CC=CC=C5N4C)CO
Mol Log P
2.739200000000002
In Ch Ikey
IYRQKBCVJYGVMJ-YCFPOQHFSA-N
Mol2 Path
/TCM_database/2007_3d_all/13316.mol2
Reference
3020
Num Hdonors
1
Drug Likeness
0.867
Num Hacceptors
4
Isomeric Smiles
C[C@H]1[C@@H]([C@@H]2C[C@H]3C4=C(C[C@@H]([C@@H]2CO1)N3C)C5=CC=CC=C5N4C)CO
Canonical Smiles
CC1C(C2CC3C4=C(CC(C2CO1)N3C)C5=CC=CC=C5N4C)CO
Herb Alias Names
Macrocarpine B((1S,12S,13R,16S,17S,18R)-3,16,20-trimethyl-15-oxa-3,20-diazapentacyclo(10.7.1.02,10.04,9.013,18)icosa-2(10),4,6,8-tetraen-17-yl)methanol[(1S,12S,13R,16S,17S,18R)-3,16,20-trimethyl-15-oxa-3,20-diazapentacyclo[10.7.1.02,10.04,9.013,18]icosa-2(10),4,6,8-tetraen-17-yl]methanolCHEMBL2332141685508-25-2
Molecular Weight
340.220
Molecular Formula
C21H28N2O2
Molecular Formula
C21H28N2O2
Molecular Formula
C21H28N2O2
Num Rotatable Bonds
1
Fda Maximum Daily Dose (Fdamdd)
0.982
Quantitative Estimate Of Drug Likeness（Qed）
0.867