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
- 25474
- Core Entity Id
- 31509
- Source Entity Count
- 1
- Preferred Name
- Mahanimbinine
- Name En
- Pubchem Id
- 131750980
- Smiles Canonical
- CC1=CC2=C(C3=C1OC(C=C3)(C)CCCC(C)(C)O)NC4=CC=CC=C42
- Molecular Formula
- C23H27NO2
- Molecular Weight
- 349.4740
- Inchikey
- ZMSFODUWJLWJOE-UHFFFAOYSA-N
- Inchi
- InChI=1S/C23H27NO2/c1-15-14-18-16-8-5-6-9-19(16)24-20(18)17-10-13-23(4,26-21(15)17)12-7-11-22(2,3)25/h5-6,8-10,13-14,24-25H,7,11-12H2,1-4H3
- Isomeric Smiles
- CC1=CC2=C(C3=C1OC(C=C3)(C)CCCC(C)(C)O)NC4=CC=CC=C42
- Cas Id
- Ob Score
- Mol Logp
- 5.7350
- Num H Donors
- 2
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.6310
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Mahanimbinine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Mahanimbinine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Mahanimbinine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
mahanimbinine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
30048-24-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
30048-24-9
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID901162155
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID901162155
Role
alias
Source
HERB_v2
Preferred
No
Name
Pyrano[3,2-a]carbazole-3-butanol, 3,11-dihydro-I+/-,I+/-,3,5-tetramethyl-
Role
alias
Source
HERB_v2
Preferred
No
Name
Pyrano[3,2-a]carbazole-3-butanol, 3,11-dihydro-I+/-,I+/-,3,5-tetramethyl-
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
30048-24-9DTXSID901162155Pyrano[3,2-a]carbazole-3-butanol, 3,11-dihydro-I+/-,I+/-,3,5-tetramethyl-
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN034263
Tcmid
13392
Pub Chem
131750980
Tcmbank
TCMBANKIN017431
Etcm Ingredient
Mahanimbinine
Itcmdb Generated
ITX-INGREDIENT-89C3F1085AC8
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C23H27NO2/c1-15-14-18-16-8-5-6-9-19(16)24-20(18)17-10-13-23(4,26-21(15)17)12-7-11-22(2,3)25/h5-6,8-10,13-14,24-25H,7,11-12H2,1-4H3
Mol Wt
349.474
Smiles
CC1=CC2=C(C3=C1OC(C=C3)(C)CCCC(C)(C)O)NC4=CC=CC=C42
Mol Log P
5.735020000000006
In Ch Ikey
ZMSFODUWJLWJOE-UHFFFAOYSA-N
Num Hdonors
2
Drug Likeness
0.631
Num Hacceptors
2
Isomeric Smiles
CC1=CC2=C(C3=C1OC(C=C3)(C)CCCC(C)(C)O)NC4=CC=CC=C42
Canonical Smiles
CC1=CC2=C(C3=C1OC(C=C3)(C)CCCC(C)(C)O)NC4=CC=CC=C42
Herb Alias Names
DTXSID901162155Pyrano[3,2-a]carbazole-3-butanol, 3,11-dihydro-I+/-,I+/-,3,5-tetramethyl-30048-24-9
Molecular Weight
335.190
Molecular Weight
349.5 g/mol
Molecular Formula
C22H25NO2
Molecular Formula
C23H27NO2
Molecular Formula
C23H27NO2
Num Rotatable Bonds
4
Fda Maximum Daily Dose (Fdamdd)
0.904
Quantitative Estimate Of Drug Likeness（Qed）
0.678