Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Target: 12Links: 13
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 22747
- Core Entity Id
- 28467
- Source Entity Count
- 1
- Preferred Name
- Isomahanine
- Name En
- Isomahanine
- Pubchem Id
- 375148
- Smiles Canonical
- CC1=CC2=C(C=C1O)NC3=C2C=CC4=C3C=CC(O4)(C)CCC=C(C)C
- Molecular Formula
- C23H25NO2
- Molecular Weight
- 347.4580
- Inchikey
- WWXYBSVWYPHUPZ-UHFFFAOYSA-N
- Inchi
- InChI=1S/C23H25NO2/c1-14(2)6-5-10-23(4)11-9-17-21(26-23)8-7-16-18-12-15(3)20(25)13-19(18)24-22(16)17/h6-9,11-13,24-25H,5,10H2,1-4H3
- Isomeric Smiles
- CC1=CC2=C(C=C1O)NC3=C2C=CC4=C3C=CC(O4)(C)CCC=C(C)C
- Cas Id
- Ob Score
- Mol Logp
- 6.2458
- Num H Donors
- 2
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.5500
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Isomahanine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Isomahanine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
isomahanine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
isomahanine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
138876-26-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
138876-26-3
Role
alias
Source
HERB_v2
Preferred
No
Name
144606-95-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
144606-95-1
Role
alias
Source
HERB_v2
Preferred
No
Name
3,8-dimethyl-3-(4-methylpent-3-en-1-yl)-3,11-dihydropyrano[3,2-a]carbazol-9-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
3,8-dimethyl-3-(4-methylpent-3-en-1-yl)-3,11-dihydropyrano[3,2-a]carbazol-9-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
3,8-dimethyl-3-(4-methylpent-3-enyl)-11H-pyrano[3,2-a]carbazol-9-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
3,8-dimethyl-3-(4-methylpent-3-enyl)-11H-pyrano[3,2-a]carbazol-9-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
MLS000876952
Role
alias
Source
HERB_v2
Preferred
No
Name
MLS000876952
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC654282
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC654282
Role
alias
Source
HERB_v2
Preferred
No
Name
Pyrafoline D
Role
alias
Source
HERB_v2
Preferred
No
Name
Pyrafoline D
Role
alias
Source
itcmdb_public
Preferred
No
Name
Pyrano[3,2-a]carbazol-9-ol, 3,11-dihydro-3,8-dimethyl-3-(4-methyl-3-penten-1-yl)-
Role
alias
Source
HERB_v2
Preferred
No
Name
Pyrano[3,2-a]carbazol-9-ol, 3,11-dihydro-3,8-dimethyl-3-(4-methyl-3-penten-1-yl)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Pyrayafoline D
Role
alias
Source
HERB_v2
Preferred
No
Name
Pyrayafoline D
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
138876-26-3144606-95-13,8-dimethyl-3-(4-methylpent-3-en-1-yl)-3,11-dihydropyrano[3,2-a]carbazol-9-ol3,8-dimethyl-3-(4-methylpent-3-enyl)-11H-pyrano[3,2-a]carbazol-9-olMLS000876952NSC654282Pyrafoline DPyrano[3,2-a]carbazol-9-ol, 3,11-dihydro-3,8-dimethyl-3-(4-methyl-3-penten-1-yl)-Pyrayafoline D
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN030916
Npass
NPC475112
Tcmid
33741
Pub Chem
375148
Tcmbank
TCMBANKIN026652
Etcm Ingredient
isomahanine
Itcmdb Generated
ITX-INGREDIENT-064125EECA7C
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C23H25NO2/c1-14(2)6-5-10-23(4)11-9-17-21(26-23)8-7-16-18-12-15(3)20(25)13-19(18)24-22(16)17/h6-9,11-13,24-25H,5,10H2,1-4H3
Mol Wt
347.4580000000001
Smiles
CC1=CC2=C(C=C1O)NC3=C2C=CC4=C3C=CC(O4)(C)CCC=C(C)C
Mol Log P
6.245820000000005
In Ch Ikey
WWXYBSVWYPHUPZ-UHFFFAOYSA-N
Num Hdonors
2
Drug Likeness
0.55
Num Hacceptors
2
Isomeric Smiles
CC1=CC2=C(C=C1O)NC3=C2C=CC4=C3C=CC(O4)(C)CCC=C(C)C
Canonical Smiles
CC1=CC2=C(C=C1O)NC3=C2C=CC4=C3C=CC(O4)(C)CCC=C(C)C
Herb Alias Names
144606-95-13,8-dimethyl-3-(4-methylpent-3-en-1-yl)-3,11-dihydropyrano[3,2-a]carbazol-9-olPyrafoline D3,8-dimethyl-3-(4-methylpent-3-enyl)-11H-pyrano[3,2-a]carbazol-9-ol138876-26-3Pyrano[3,2-a]carbazol-9-ol, 3,11-dihydro-3,8-dimethyl-3-(4-methyl-3-penten-1-yl)-Pyrayafoline DNSC654282MLS000876952
Molecular Weight
347.190
Molecular Weight
347.4 g/mol
Molecular Formula
C23H25NO2
Molecular Formula
C23H25NO2
Molecular Formula
C23H25NO2
Num Rotatable Bonds
3
Fda Maximum Daily Dose (Fdamdd)
0.925
Quantitative Estimate Of Drug Likeness（Qed）
0.550