Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Reference: 1Target: 2Links: 4
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 36411
- Core Entity Id
- 43665
- Source Entity Count
- 1
- Preferred Name
- Vibsanin b
- Name En
- Pubchem Id
- 15817377
- Smiles Canonical
- CC(=CCCC1(CC=C(C(=O)C=CC(C(C=C1)OC(=O)C=C(C)C)(C)O)CO)C)C
- Molecular Formula
- C25H36O5
- Molecular Weight
- 416.5580
- Inchikey
- GYXPHGPELZUVGI-QYGPLFBNSA-N
- Inchi
- InChI=1S/C25H36O5/c1-18(2)8-7-12-24(5)13-9-20(17-26)21(27)10-15-25(6,29)22(11-14-24)30-23(28)16-19(3)4/h8-11,14-16,22,26,29H,7,12-13,17H2,1-6H3/b14-11+,15-10+,20-9-/t22-,24+,25-/m1/s1
- Isomeric Smiles
- CC(=CCC[C@]\1(C/C=C(\C(=O)/C=C/[C@@]([C@@H](/C=C1)OC(=O)C=C(C)C)(C)O)/CO)C)C
- Cas Id
- Ob Score
- Mol Logp
- 4.3720
- Num H Donors
- 2
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 6
- Drug Likeness
- 0.3820
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Vibsanin b
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Vibsanin b
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
vibsanin b
Role
preferred
Source
TCMBank
Preferred
Yes
Name
((1R,2E,4S,6Z,9E,11R)-11-hydroxy-7-(hydroxymethyl)-4,11-dimethyl-4-(4-methylpent-3-enyl)-8-oxocycloundeca-2,6,9-trien-1-yl) 3-methylbut-2-enoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1R,2E,4S,6Z,9E,11R)-11-hydroxy-7-(hydroxymethyl)-4,11-dimethyl-4-(4-methylpent-3-en-1-yl)-8-oxocycloundeca-2,6,9-trien-1-yl 3-methylbut-2-enoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1R,2E,4S,6Z,9E,11R)-11-hydroxy-7-(hydroxymethyl)-4,11-dimethyl-4-(4-methylpent-3-en-1-yl)-8-oxocycloundeca-2,6,9-trien-1-yl 3-methylbut-2-enoate
Role
alias
Source
HERB_v2
Preferred
No
Name
72506-15-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
72506-15-1
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:131781
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:131781
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL497443
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL497443
Role
alias
Source
HERB_v2
Preferred
No
Name
Q27225253
Role
alias
Source
itcmdb_public
Preferred
No
Name
Q27225253
Role
alias
Source
HERB_v2
Preferred
No
Name
[(1R,2E,4S,6Z,9E,11R)-11-hydroxy-7-(hydroxymethyl)-4,11-dimethyl-4-(4-methylpent-3-enyl)-8-oxocycloundeca-2,6,9-trien-1-yl] 3-methylbut-2-enoate
Role
alias
Source
HERB_v2
Preferred
No
Name
vibsanine B
Role
alias
Source
HERB_v2
Preferred
No
Name
vibsanine B
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
((1R,2E,4S,6Z,9E,11R)-11-hydroxy-7-(hydroxymethyl)-4,11-dimethyl-4-(4-methylpent-3-enyl)-8-oxocycloundeca-2,6,9-trien-1-yl) 3-methylbut-2-enoate(1R,2E,4S,6Z,9E,11R)-11-hydroxy-7-(hydroxymethyl)-4,11-dimethyl-4-(4-methylpent-3-en-1-yl)-8-oxocycloundeca-2,6,9-trien-1-yl 3-methylbut-2-enoate72506-15-1CHEBI:131781CHEMBL497443Q27225253[(1R,2E,4S,6Z,9E,11R)-11-hydroxy-7-(hydroxymethyl)-4,11-dimethyl-4-(4-methylpent-3-enyl)-8-oxocycloundeca-2,6,9-trien-1-yl] 3-methylbut-2-enoatevibsanine B
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN047881
Npass
NPC279532
Tcmid
22426
Pub Chem
15817377
Tcmbank
TCMBANKIN036838
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C25H36O5/c1-18(2)8-7-12-24(5)13-9-20(17-26)21(27)10-15-25(6,29)22(11-14-24)30-23(28)16-19(3)4/h8-11,14-16,22,26,29H,7,12-13,17H2,1-6H3/b14-11+,15-10+,20-9-/t22-,24+,25-/m1/s1
Mol Wt
416.5580000000002
Smiles
CC(=CCCC1(CC=C(C(=O)C=CC(C(C=C1)OC(=O)C=C(C)C)(C)O)CO)C)C
Mol Log P
4.372000000000004
In Ch Ikey
GYXPHGPELZUVGI-QYGPLFBNSA-N
Mol2 Path
/TCM_database/2007_3d_all/22442.mol2
Reference
4638
Num Hdonors
2
Drug Likeness
0.382
Num Hacceptors
5
Isomeric Smiles
CC(=CCC[C@]\1(C/C=C(\C(=O)/C=C/[C@@]([C@@H](/C=C1)OC(=O)C=C(C)C)(C)O)/CO)C)C
Canonical Smiles
CC(=CCCC1(CC=C(C(=O)C=CC(C(C=C1)OC(=O)C=C(C)C)(C)O)CO)C)C
Herb Alias Names
vibsanine BCHEBI:131781(1R,2E,4S,6Z,9E,11R)-11-hydroxy-7-(hydroxymethyl)-4,11-dimethyl-4-(4-methylpent-3-en-1-yl)-8-oxocycloundeca-2,6,9-trien-1-yl 3-methylbut-2-enoate[(1R,2E,4S,6Z,9E,11R)-11-hydroxy-7-(hydroxymethyl)-4,11-dimethyl-4-(4-methylpent-3-enyl)-8-oxocycloundeca-2,6,9-trien-1-yl] 3-methylbut-2-enoate((1R,2E,4S,6Z,9E,11R)-11-hydroxy-7-(hydroxymethyl)-4,11-dimethyl-4-(4-methylpent-3-enyl)-8-oxocycloundeca-2,6,9-trien-1-yl) 3-methylbut-2-enoateCHEMBL497443Q2722525372506-15-1
Molecular Weight
416.5 g/mol
Molecular Formula
C25H36O5
Molecular Formula
C25H36O5
Num Rotatable Bonds
6