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
- 12118
- Core Entity Id
- 16639
- Source Entity Count
- 1
- Preferred Name
- Begoniifolide a
- Name En
- Pubchem Id
- 146116142
- Smiles Canonical
- CC1C(C(C(C(O1)OC2C(OC(C(C2O)O)OCC3C(C(C(C(O3)OC(=O)C45CCC(CC4C6=CCC7C8(CCC(C(C8CCC7(C6(CC5)C)C)(C)C)OC9C(C(C(CO9)O)OC1C(C(C(C(O1)CO)O)O)O)O)C)(C)C)O)O)O)CO)O)O)O
- Molecular Formula
- C59H96O26
- Molecular Weight
- 1221.3910
- Inchikey
- OTPKBELVFIMVQF-WKKRXPBHSA-N
- Inchi
- InChI=1S/C59H96O26/c1-24-34(63)37(66)41(70)50(78-24)84-47-29(21-61)80-48(44(73)40(47)69)77-23-30-36(65)39(68)43(72)52(81-30)85-53(75)59-17-15-54(2,3)19-26(59)25-9-10-32-56(6)13-12-33(55(4,5)31(56)11-14-58(32,8)57(25,7)16-18-59)82-49-45(74)46(27(62)22-76-49)83-51-42(71)38(67)35(64)28(20-60)79-51/h9,24,26-52,60-74H,10-23H2,1-8H3/t24-,26-,27-,28+,29+,30+,31?,32?,33-,34-,35+,36+,37+,38-,39-,40+,41+,42+,43+,44+,45+,46-,47+,48+,49-,50-,51-,52-,56-,57+,58+,59-/m0/s1
- Isomeric Smiles
- C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)OC[C@@H]3[C@H]([C@@H]([C@H]([C@@H](O3)OC(=O)[C@@]45CC[C@@]6(C(=CCC7[C@]6(CCC8[C@@]7(CC[C@@H](C8(C)C)O[C@H]9[C@@H]([C@H]([C@H](CO9)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)C)C)[C@@H]4CC(CC5)(C)C)C)O)O)O)CO)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- -2.5444
- Num H Donors
- 15
- Num H Acceptors
- 26
- Num Rotatable Bonds
- 13
- Drug Likeness
- 0.0510
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Begoniifolide a
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Begoniifolide a
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
begoniifolide a
Role
preferred
Source
TCMBank
Preferred
Yes
Name
329279-91-6
Role
alias
Source
HERB_v2
Preferred
No
Name
329279-91-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS040735066
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS040735066
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
329279-91-6AKOS040735066
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN017694
Npass
NPC58290
Tcmid
2211
Pub Chem
146116142
Tcmbank
TCMBANKIN044066
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C59H96O26/c1-24-34(63)37(66)41(70)50(78-24)84-47-29(21-61)80-48(44(73)40(47)69)77-23-30-36(65)39(68)43(72)52(81-30)85-53(75)59-17-15-54(2,3)19-26(59)25-9-10-32-56(6)13-12-33(55(4,5)31(56)11-14-58(32,8)57(25,7)16-18-59)82-49-45(74)46(27(62)22-76-49)83-51-42(71)38(67)35(64)28(20-60)79-51/h9,24,26-52,60-74H,10-23H2,1-8H3/t24-,26-,27-,28+,29+,30+,31?,32?,33-,34-,35+,36+,37+,38-,39-,40+,41+,42+,43+,44+,45+,46-,47+,48+,49-,50-,51-,52-,56-,57+,58+,59-/m0/s1
Mol Wt
1221.391000000001
Smiles
CC1C(C(C(C(O1)OC2C(OC(C(C2O)O)OCC3C(C(C(C(O3)OC(=O)C45CCC(CC4C6=CCC7C8(CCC(C(C8CCC7(C6(CC5)C)C)(C)C)OC9C(C(C(CO9)O)OC1C(C(C(C(O1)CO)O)O)O)O)C)(C)C)O)O)O)CO)O)O)O
Mol Log P
-2.544399999999985
In Ch Ikey
OTPKBELVFIMVQF-WKKRXPBHSA-N
Mol2 Path
/TCM_database/2007_3d_all/02211.mol2
Reference
862
Num Hdonors
15
Drug Likeness
0.051
Num Hacceptors
26
Isomeric Smiles
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)OC[C@@H]3[C@H]([C@@H]([C@H]([C@@H](O3)OC(=O)[C@@]45CC[C@@]6(C(=CCC7[C@]6(CCC8[C@@]7(CC[C@@H](C8(C)C)O[C@H]9[C@@H]([C@H]([C@H](CO9)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)C)C)[C@@H]4CC(CC5)(C)C)C)O)O)O)CO)O)O)O
Canonical Smiles
CC1C(C(C(C(O1)OC2C(OC(C(C2O)O)OCC3C(C(C(C(O3)OC(=O)C45CCC(CC4C6=CCC7C8(CCC(C(C8CCC7(C6(CC5)C)C)(C)C)OC9C(C(C(CO9)O)OC1C(C(C(C(O1)CO)O)O)O)O)C)(C)C)O)O)O)CO)O)O)O
Herb Alias Names
329279-91-6AKOS040735066
Molecular Formula
C59H96O26
Molecular Formula
C59H96O26
Num Rotatable Bonds
13