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
- 10704
- Core Entity Id
- 15059
- Source Entity Count
- 1
- Preferred Name
- Ancistrobertsonine d
- Name En
- Pubchem Id
- 10476498
- Smiles Canonical
- CC1CC2=CC(=C(C(=C2C(N1)C)OC)C3=C4C=CC=C(C4=C(C=C3C)OC)OC)O
- Molecular Formula
- C25H29NO4
- Molecular Weight
- 407.5100
- Inchikey
- RPYYNECGOSGRFR-LSDHHAIUSA-N
- Inchi
- InChI=1S/C25H29NO4/c1-13-10-20(29-5)23-17(8-7-9-19(23)28-4)21(13)24-18(27)12-16-11-14(2)26-15(3)22(16)25(24)30-6/h7-10,12,14-15,26-27H,11H2,1-6H3/t14-,15+/m0/s1
- Isomeric Smiles
- C[C@H]1CC2=CC(=C(C(=C2[C@H](N1)C)OC)C3=C4C=CC=C(C4=C(C=C3C)OC)OC)O
- Cas Id
- Ob Score
- Mol Logp
- 5.1418
- Num H Donors
- 2
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.6270
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Ancistrobertsonine d
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Ancistrobertsonine d
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
ancistrobertsonine D
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN015986
Npass
NPC141737
Tcmid
35976
Pub Chem
10476498
Tcmbank
TCMBANKIN003385
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C25H29NO4/c1-13-10-20(29-5)23-17(8-7-9-19(23)28-4)21(13)24-18(27)12-16-11-14(2)26-15(3)22(16)25(24)30-6/h7-10,12,14-15,26-27H,11H2,1-6H3/t14-,15+/m0/s1
Mol Wt
407.5100000000002
Smiles
CC1CC2=CC(=C(C(=C2C(N1)C)OC)C3=C4C=CC=C(C4=C(C=C3C)OC)OC)O
Mol Log P
5.141820000000005
In Ch Ikey
RPYYNECGOSGRFR-LSDHHAIUSA-N
Num Hdonors
2
Drug Likeness
0.627
Num Hacceptors
5
Isomeric Smiles
C[C@H]1CC2=CC(=C(C(=C2[C@H](N1)C)OC)C3=C4C=CC=C(C4=C(C=C3C)OC)OC)O
Canonical Smiles
CC1CC2=CC(=C(C(=C2C(N1)C)OC)C3=C4C=CC=C(C4=C(C=C3C)OC)OC)O
Molecular Weight
407.5 g/mol
Molecular Formula
C25H29NO4
Molecular Formula
C25H29NO4
Num Rotatable Bonds
4