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
- 12816
- Core Entity Id
- 17416
- Source Entity Count
- 1
- Preferred Name
- Bisisomahanine
- Name En
- Pubchem Id
- 11273983
- Smiles Canonical
- CC1=CC2=C(C(=C1O)C3=C(C(=CC4=C3NC5=C4C=CC6=C5C=CC(O6)(C)CCC=C(C)C)C)O)NC7=C2C=CC8=C7C=CC(O8)(C)CCC=C(C)C
- Molecular Formula
- C46H48N2O4
- Molecular Weight
- 692.9000
- Inchikey
- VTFGIJSSZQHPNT-UHFFFAOYSA-N
- Inchi
- InChI=1S/C46H48N2O4/c1-25(2)11-9-19-45(7)21-17-31-35(51-45)15-13-29-33-23-27(5)43(49)37(41(33)47-39(29)31)38-42-34(24-28(6)44(38)50)30-14-16-36-32(40(30)48-42)18-22-46(8,52-36)20-10-12-26(3)4/h11-18,21-24,47-50H,9-10,19-20H2,1-8H3
- Isomeric Smiles
- CC1=CC2=C(C(=C1O)C3=C(C(=CC4=C3NC5=C4C=CC6=C5C=CC(O6)(C)CCC=C(C)C)C)O)NC7=C2C=CC8=C7C=CC(O8)(C)CCC=C(C)C
- Cas Id
- Ob Score
- Mol Logp
- 12.4720
- Num H Donors
- 4
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 7
- Drug Likeness
- 0.1250
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Bisisomahanine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Bisisomahanine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
bisisomahanine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
10-[9-hydroxy-3,8-dimethyl-3-(4-methylpent-3-enyl)-11H-pyrano[3,2-a]carbazol-10-yl]-3,8-dimethyl-3-(4-methylpent-3-enyl)-11H-pyrano[3,2-a]carbazol-9-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
10-[9-hydroxy-3,8-dimethyl-3-(4-methylpent-3-enyl)-11H-pyrano[3,2-a]carbazol-10-yl]-3,8-dimethyl-3-(4-methylpent-3-enyl)-11H-pyrano[3,2-a]carbazol-9-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
832726-58-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
832726-58-6
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS040734279
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS040734279
Role
alias
Source
HERB_v2
Preferred
No
Name
Bispyrafoline D
Role
alias
Source
itcmdb_public
Preferred
No
Name
Bispyrafoline D
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
10-[9-hydroxy-3,8-dimethyl-3-(4-methylpent-3-enyl)-11H-pyrano[3,2-a]carbazol-10-yl]-3,8-dimethyl-3-(4-methylpent-3-enyl)-11H-pyrano[3,2-a]carbazol-9-ol832726-58-6AKOS040734279Bispyrafoline D
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN018630
Npass
NPC213999
Tcmid
2479
Pub Chem
11273983
Tcmbank
TCMBANKIN043485
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C46H48N2O4/c1-25(2)11-9-19-45(7)21-17-31-35(51-45)15-13-29-33-23-27(5)43(49)37(41(33)47-39(29)31)38-42-34(24-28(6)44(38)50)30-14-16-36-32(40(30)48-42)18-22-46(8,52-36)20-10-12-26(3)4/h11-18,21-24,47-50H,9-10,19-20H2,1-8H3
Mol Wt
692.9
Smiles
CC1=CC2=C(C(=C1O)C3=C(C(=CC4=C3NC5=C4C=CC6=C5C=CC(O6)(C)CCC=C(C)C)C)O)NC7=C2C=CC8=C7C=CC(O8)(C)CCC=C(C)C
Mol Log P
12.47203999999998
In Ch Ikey
VTFGIJSSZQHPNT-UHFFFAOYSA-N
Mol2 Path
/TCM_database/2007_3d_all/02479.mol2
Reference
2569
Num Hdonors
4
Drug Likeness
0.125
Num Hacceptors
4
Isomeric Smiles
CC1=CC2=C(C(=C1O)C3=C(C(=CC4=C3NC5=C4C=CC6=C5C=CC(O6)(C)CCC=C(C)C)C)O)NC7=C2C=CC8=C7C=CC(O8)(C)CCC=C(C)C
Canonical Smiles
CC1=CC2=C(C(=C1O)C3=C(C(=CC4=C3NC5=C4C=CC6=C5C=CC(O6)(C)CCC=C(C)C)C)O)NC7=C2C=CC8=C7C=CC(O8)(C)CCC=C(C)C
Herb Alias Names
Bispyrafoline D832726-58-6AKOS04073427910-[9-hydroxy-3,8-dimethyl-3-(4-methylpent-3-enyl)-11H-pyrano[3,2-a]carbazol-10-yl]-3,8-dimethyl-3-(4-methylpent-3-enyl)-11H-pyrano[3,2-a]carbazol-9-ol
Molecular Weight
692.9 g/mol
Molecular Formula
C46H48N2O4
Molecular Formula
C46H48N2O4
Num Rotatable Bonds
7