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
- 16005
- Core Entity Id
- 20957
- Source Entity Count
- 1
- Preferred Name
- Cynaphylloside a
- Name En
- Pubchem Id
- 15922411
- Smiles Canonical
- CC1C(C(CC(O1)OC2CCC3(C(C(=O)C=CC3(C2)O)CC(C4(C(CCC4=O)C(=O)C)C)OC(=O)C=CC5=CC=CC=C5)C)OC)O
- Molecular Formula
- C37H48O10
- Molecular Weight
- 652.7810
- Inchikey
- IXXFYHVBZZJILW-IYMSGAOBSA-N
- Inchi
- InChI=1S/C37H48O10/c1-22(38)26-12-13-30(40)36(26,4)31(47-32(41)14-11-24-9-7-6-8-10-24)19-27-28(39)16-18-37(43)21-25(15-17-35(27,37)3)46-33-20-29(44-5)34(42)23(2)45-33/h6-11,14,16,18,23,25-27,29,31,33-34,42-43H,12-13,15,17,19-21H2,1-5H3/b14-11+/t23-,25+,26-,27+,29+,31-,33+,34-,35-,36-,37+/m1/s1
- Isomeric Smiles
- C[C@@H]1[C@H]([C@H](C[C@@H](O1)O[C@H]2CC[C@@]3([C@H](C(=O)C=C[C@@]3(C2)O)C[C@H]([C@@]4([C@H](CCC4=O)C(=O)C)C)OC(=O)/C=C/C5=CC=CC=C5)C)OC)O
- Cas Id
- Ob Score
- Mol Logp
- 4.1485
- Num H Donors
- 2
- Num H Acceptors
- 10
- Num Rotatable Bonds
- 10
- Drug Likeness
- 0.2790
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Cynaphylloside A
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Cynaphylloside a
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Cynaphylloside a
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
cynaphylloside a
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN022458
Tcmid
4555
Pub Chem
15922411
Tcmbank
TCMBANKIN041863
Etcm Ingredient
Cynaphylloside A
Itcmdb Generated
ITX-INGREDIENT-F085160900D6
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C37H48O10/c1-22(38)26-12-13-30(40)36(26,4)31(47-32(41)14-11-24-9-7-6-8-10-24)19-27-28(39)16-18-37(43)21-25(15-17-35(27,37)3)46-33-20-29(44-5)34(42)23(2)45-33/h6-11,14,16,18,23,25-27,29,31,33-34,42-43H,12-13,15,17,19-21H2,1-5H3/b14-11+/t23-,25+,26-,27+,29+,31-,33+,34-,35-,36-,37+/m1/s1
Mol Wt
652.7810000000004
Smiles
CC1C(C(CC(O1)OC2CCC3(C(C(=O)C=CC3(C2)O)CC(C4(C(CCC4=O)C(=O)C)C)OC(=O)C=CC5=CC=CC=C5)C)OC)O
Mol Log P
4.148500000000004
In Ch Ikey
IXXFYHVBZZJILW-IYMSGAOBSA-N
Mol2 Path
/TCM_database/2007_3d_all/04556.mol2
Reference
4218
Num Hdonors
2
Drug Likeness
0.279
Num Hacceptors
10
Isomeric Smiles
C[C@@H]1[C@H]([C@H](C[C@@H](O1)O[C@H]2CC[C@@]3([C@H](C(=O)C=C[C@@]3(C2)O)C[C@H]([C@@]4([C@H](CCC4=O)C(=O)C)C)OC(=O)/C=C/C5=CC=CC=C5)C)OC)O
Canonical Smiles
CC1C(C(CC(O1)OC2CCC3(C(C(=O)C=CC3(C2)O)CC(C4(C(CCC4=O)C(=O)C)C)OC(=O)C=CC5=CC=CC=C5)C)OC)O
Molecular Weight
652.320
Molecular Formula
C37H48O10
Molecular Formula
C37H48O10
Molecular Formula
C37H48O10
Num Rotatable Bonds
10
Fda Maximum Daily Dose (Fdamdd)
0.975
Quantitative Estimate Of Drug Likeness（Qed）
0.279