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
- 15017
- Core Entity Id
- 19857
- Source Entity Count
- 1
- Preferred Name
- Coleon s
- Name En
- Pubchem Id
- 101603222
- Smiles Canonical
- CC(C)C1=C(C2=C(C(=C1O)O)C3(CCC(C(C3=C(C2=O)O)(C)C)O)C)O
- Molecular Formula
- C20H26O6
- Molecular Weight
- 362.4220
- Inchikey
- BKRYNIDYZDMZFQ-GWNMQOMSSA-N
- Inchi
- InChI=1S/C20H26O6/c1-8(2)10-13(22)11-12(16(25)14(10)23)20(5)7-6-9(21)19(3,4)18(20)17(26)15(11)24/h8-9,21-23,25-26H,6-7H2,1-5H3/t9-,20+/m0/s1
- Isomeric Smiles
- CC(C)C1=C(C2=C(C(=C1O)O)[C@]3(CC[C@@H](C(C3=C(C2=O)O)(C)C)O)C)O
- Cas Id
- Ob Score
- Mol Logp
- 3.3738
- Num H Donors
- 5
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.3860
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Coleon s
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Coleon s
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
coleon s
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN021268
Tcmid
3917
Pub Chem
101603222
Tcmbank
TCMBANKIN049535
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C20H26O6/c1-8(2)10-13(22)11-12(16(25)14(10)23)20(5)7-6-9(21)19(3,4)18(20)17(26)15(11)24/h8-9,21-23,25-26H,6-7H2,1-5H3/t9-,20+/m0/s1
Mol Wt
362.422
Smiles
CC(C)C1=C(C2=C(C(=C1O)O)C3(CCC(C(C3=C(C2=O)O)(C)C)O)C)O
Mol Log P
3.373800000000003
In Ch Ikey
BKRYNIDYZDMZFQ-GWNMQOMSSA-N
Mol2 Path
/TCM_database/2007_3d_all/03917.mol2
Reference
2196
Num Hdonors
5
Drug Likeness
0.386
Num Hacceptors
6
Isomeric Smiles
CC(C)C1=C(C2=C(C(=C1O)O)[C@]3(CC[C@@H](C(C3=C(C2=O)O)(C)C)O)C)O
Canonical Smiles
CC(C)C1=C(C2=C(C(=C1O)O)C3(CCC(C(C3=C(C2=O)O)(C)C)O)C)O
Molecular Weight
362.4 g/mol
Molecular Formula
C20H26O6
Molecular Formula
C20H26O6
Num Rotatable Bonds
1