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
- 10701
- Core Entity Id
- 15056
- Source Entity Count
- 1
- Preferred Name
- Ancistrobertsoine b
- Name En
- Pubchem Id
- 10646544
- Smiles Canonical
- CC1CC2=C(C(=CC(=C2C(N1C)C)OC)OC)C3=C4C=CC=C(C4=C(C=C3C)OC)OC
- Molecular Formula
- C27H33NO4
- Molecular Weight
- 435.5640
- Inchikey
- KKJVVBRCACGMIS-DLBZAZTESA-N
- Inchi
- InChI=1S/C27H33NO4/c1-15-12-21(30-6)26-18(10-9-11-20(26)29-5)24(15)27-19-13-16(2)28(4)17(3)25(19)22(31-7)14-23(27)32-8/h9-12,14,16-17H,13H2,1-8H3/t16-,17+/m0/s1
- Isomeric Smiles
- C[C@H]1CC2=C(C(=CC(=C2[C@H](N1C)C)OC)OC)C3=C4C=CC=C(C4=C(C=C3C)OC)OC
- Cas Id
- Ob Score
- Mol Logp
- 5.7870
- Num H Donors
- 0
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 5
- Drug Likeness
- 0.5070
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Ancistrobertsoine b
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Ancistrobertsoine b
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
ancistrobertsoine B
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN015983
Tcmid
35975
Pub Chem
10646544
Tcmbank
TCMBANKIN033578
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C27H33NO4/c1-15-12-21(30-6)26-18(10-9-11-20(26)29-5)24(15)27-19-13-16(2)28(4)17(3)25(19)22(31-7)14-23(27)32-8/h9-12,14,16-17H,13H2,1-8H3/t16-,17+/m0/s1
Mol Wt
435.5640000000002
Smiles
CC1CC2=C(C(=CC(=C2C(N1C)C)OC)OC)C3=C4C=CC=C(C4=C(C=C3C)OC)OC
Mol Log P
5.787020000000006
In Ch Ikey
KKJVVBRCACGMIS-DLBZAZTESA-N
Num Hdonors
0
Drug Likeness
0.507
Num Hacceptors
5
Isomeric Smiles
C[C@H]1CC2=C(C(=CC(=C2[C@H](N1C)C)OC)OC)C3=C4C=CC=C(C4=C(C=C3C)OC)OC
Canonical Smiles
CC1CC2=C(C(=CC(=C2C(N1C)C)OC)OC)C3=C4C=CC=C(C4=C(C=C3C)OC)OC
Molecular Formula
C27H33NO4
Molecular Formula
C27H33NO4
Num Rotatable Bonds
5