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
- 15786
- Core Entity Id
- 20716
- Source Entity Count
- 1
- Preferred Name
- Cyclocarioside i
- Name En
- Pubchem Id
- 6325004
- Smiles Canonical
- CC1C(C(C(C(O1)OC2CC3C4(CCC(C(C4CCC3(C5(C2C(CC5)C6(CCC(O6)C(C)(C)O)C)C)C)(C)C)OC7C(C(C(O7)CO)O)O)C)O)O)O
- Molecular Formula
- C41H70O12
- Molecular Weight
- 754.9990
- Inchikey
- HYBNLIADOXDSEB-QXRSEERPSA-N
- Inchi
- InChI=1S/C41H70O12/c1-20-29(43)31(45)33(47)34(49-20)50-22-18-25-38(6)14-12-26(52-35-32(46)30(44)23(19-42)51-35)36(2,3)24(38)11-16-39(25,7)40(8)15-10-21(28(22)40)41(9)17-13-27(53-41)37(4,5)48/h20-35,42-48H,10-19H2,1-9H3/t20-,21?,22?,23+,24?,25?,26+,27?,28?,29-,30+,31+,32-,33-,34?,35+,38+,39-,40?,41?/m1/s1
- Isomeric Smiles
- C[C@@H]1[C@H]([C@@H]([C@H](C(O1)OC2CC3[C@]4(CC[C@@H](C(C4CC[C@]3(C5(C2C(CC5)C6(CCC(O6)C(C)(C)O)C)C)C)(C)C)O[C@H]7[C@@H]([C@H]([C@@H](O7)CO)O)O)C)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- 3.0269
- Num H Donors
- 7
- Num H Acceptors
- 12
- Num Rotatable Bonds
- 7
- Drug Likeness
- 0.1890
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Cyclocarioside i
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Cyclocarioside i
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
cyclocarioside i
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN022182
Tcmid
4482
Pub Chem
6325004
Tcmbank
TCMBANKIN023130
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C41H70O12/c1-20-29(43)31(45)33(47)34(49-20)50-22-18-25-38(6)14-12-26(52-35-32(46)30(44)23(19-42)51-35)36(2,3)24(38)11-16-39(25,7)40(8)15-10-21(28(22)40)41(9)17-13-27(53-41)37(4,5)48/h20-35,42-48H,10-19H2,1-9H3/t20-,21?,22?,23+,24?,25?,26+,27?,28?,29-,30+,31+,32-,33-,34?,35+,38+,39-,40?,41?/m1/s1
Mol Wt
754.9990000000007
Smiles
CC1C(C(C(C(O1)OC2CC3C4(CCC(C(C4CCC3(C5(C2C(CC5)C6(CCC(O6)C(C)(C)O)C)C)C)(C)C)OC7C(C(C(O7)CO)O)O)C)O)O)O
Mol Log P
3.026900000000004
In Ch Ikey
HYBNLIADOXDSEB-QXRSEERPSA-N
Num Hdonors
7
Drug Likeness
0.189
Num Hacceptors
12
Isomeric Smiles
C[C@@H]1[C@H]([C@@H]([C@H](C(O1)OC2CC3[C@]4(CC[C@@H](C(C4CC[C@]3(C5(C2C(CC5)C6(CCC(O6)C(C)(C)O)C)C)C)(C)C)O[C@H]7[C@@H]([C@H]([C@@H](O7)CO)O)O)C)O)O)O
Canonical Smiles
CC1C(C(C(C(O1)OC2CC3C4(CCC(C(C4CCC3(C5(C2C(CC5)C6(CCC(O6)C(C)(C)O)C)C)C)(C)C)OC7C(C(C(O7)CO)O)O)C)O)O)O
Molecular Formula
C41H70O12
Molecular Formula
C41H70O12
Num Rotatable Bonds
7