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
- 15012
- Core Entity Id
- 19850
- Source Entity Count
- 1
- Preferred Name
- Colchiside a
- Name En
- Pubchem Id
- 21575203
- Smiles Canonical
- CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)CO)OC6C(C(C(CO6)O)O)O)C)C)C2C1)C)C(=O)O)C
- Molecular Formula
- C35H56O8
- Molecular Weight
- 604.8250
- Inchikey
- QUBNLZCADIYAFW-SWCYKJKVSA-N
- Inchi
- InChI=1S/C35H56O8/c1-30(2)13-15-35(29(40)41)16-14-33(5)20(21(35)17-30)7-8-24-31(3)11-10-25(43-28-27(39)26(38)22(37)18-42-28)32(4,19-36)23(31)9-12-34(24,33)6/h7,21-28,36-39H,8-19H2,1-6H3,(H,40,41)/t21-,22+,23+,24+,25-,26-,27+,28-,31-,32-,33+,34+,35-/m0/s1
- Isomeric Smiles
- C[C@]12CC[C@@H]([C@@]([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)C)C)(C)CO)O[C@H]6[C@@H]([C@H]([C@@H](CO6)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- 4.6693
- Num H Donors
- 5
- Num H Acceptors
- 7
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.2310
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Colchiside a
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Colchiside a
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
colchiside a
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN021264
Tcmid
3913
Pub Chem
21575203
Tcmbank
TCMBANKIN043616
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C35H56O8/c1-30(2)13-15-35(29(40)41)16-14-33(5)20(21(35)17-30)7-8-24-31(3)11-10-25(43-28-27(39)26(38)22(37)18-42-28)32(4,19-36)23(31)9-12-34(24,33)6/h7,21-28,36-39H,8-19H2,1-6H3,(H,40,41)/t21-,22+,23+,24+,25-,26-,27+,28-,31-,32-,33+,34+,35-/m0/s1
Mol Wt
604.8250000000005
Smiles
CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)CO)OC6C(C(C(CO6)O)O)O)C)C)C2C1)C)C(=O)O)C
Mol Log P
4.669300000000007
In Ch Ikey
QUBNLZCADIYAFW-SWCYKJKVSA-N
Mol2 Path
/TCM_database/2007_3d_all/03913.mol2
Reference
3538
Num Hdonors
5
Drug Likeness
0.231
Num Hacceptors
7
Isomeric Smiles
C[C@]12CC[C@@H]([C@@]([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)C)C)(C)CO)O[C@H]6[C@@H]([C@H]([C@@H](CO6)O)O)O
Canonical Smiles
CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)CO)OC6C(C(C(CO6)O)O)O)C)C)C2C1)C)C(=O)O)C
Molecular Weight
604.8 g/mol
Molecular Formula
C35H56O8
Molecular Formula
C35H56O8
Num Rotatable Bonds
4