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
- 12121
- Core Entity Id
- 16642
- Source Entity Count
- 1
- Preferred Name
- Beiwudine
- Name En
- Pubchem Id
- 100927670
- Smiles Canonical
- CCN1CC2(CCC(C34C2C(C=C5C6C3CC(C6OC(=O)C7=CC=CC=C7)(C(C5O)OC)O)OC41)OC)COC
- Molecular Formula
- C31H41NO8
- Molecular Weight
- 555.6680
- Inchikey
- PPFAXCLJDSSALI-WPBQINKFSA-N
- Inchi
- InChI=1S/C31H41NO8/c1-5-32-15-29(16-36-2)12-11-21(37-3)31-19-14-30(35)25(40-27(34)17-9-7-6-8-10-17)22(19)18(23(33)26(30)38-4)13-20(24(29)31)39-28(31)32/h6-10,13,19-26,28,33,35H,5,11-12,14-16H2,1-4H3/t19-,20+,21+,22-,23-,24-,25-,26+,28-,29+,30-,31+/m1/s1
- Isomeric Smiles
- CCN1C[C@@]2(CC[C@@H]([C@]34[C@@H]2[C@H](C=C5[C@@H]6[C@H]3C[C@@]([C@@H]6OC(=O)C7=CC=CC=C7)([C@H]([C@@H]5O)OC)O)O[C@H]41)OC)COC
- Cas Id
- Ob Score
- Mol Logp
- 2.0133
- Num H Donors
- 2
- Num H Acceptors
- 9
- Num Rotatable Bonds
- 7
- Drug Likeness
- 0.3860
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Beiwudine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Beiwudine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
beiwudine
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN017703
Tcmid
32327
Tcm Id
6408
Pub Chem
100927670
Tcmbank
TCMBANKIN024642
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C31H41NO8/c1-5-32-15-29(16-36-2)12-11-21(37-3)31-19-14-30(35)25(40-27(34)17-9-7-6-8-10-17)22(19)18(23(33)26(30)38-4)13-20(24(29)31)39-28(31)32/h6-10,13,19-26,28,33,35H,5,11-12,14-16H2,1-4H3/t19-,20+,21+,22-,23-,24-,25-,26+,28-,29+,30-,31+/m1/s1
Mol Wt
555.6680000000002
Smiles
CCN1CC2(CCC(C34C2C(C=C5C6C3CC(C6OC(=O)C7=CC=CC=C7)(C(C5O)OC)O)OC41)OC)COC
Mol Log P
2.0133
In Ch Ikey
PPFAXCLJDSSALI-WPBQINKFSA-N
Num Hdonors
2
Drug Likeness
0.386
Num Hacceptors
9
Isomeric Smiles
CCN1C[C@@]2(CC[C@@H]([C@]34[C@@H]2[C@H](C=C5[C@@H]6[C@H]3C[C@@]([C@@H]6OC(=O)C7=CC=CC=C7)([C@H]([C@@H]5O)OC)O)O[C@H]41)OC)COC
Canonical Smiles
CCN1CC2(CCC(C34C2C(C=C5C6C3CC(C6OC(=O)C7=CC=CC=C7)(C(C5O)OC)O)OC41)OC)COC
Molecular Weight
555.7 g/mol
Molecular Formula
C31H41NO8
Molecular Formula
C31H41NO8
Num Rotatable Bonds
7