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
- 8815
- Core Entity Id
- 12966
- Source Entity Count
- 1
- Preferred Name
- 8-cinnamoylmyoporoside
- Name En
- Pubchem Id
- 101402540
- Smiles Canonical
- CC1(CC(C2C1C(OC=C2)OC3C(C(C(C(O3)CO)O)O)O)O)OC(=O)C=CC4=CC=CC=C4
- Molecular Formula
- C24H30O10
- Molecular Weight
- 478.4940
- Inchikey
- KVVGJHLYSWKDDI-AYZKNOQRSA-N
- Inchi
- InChI=1S/C24H30O10/c1-24(34-17(27)8-7-13-5-3-2-4-6-13)11-15(26)14-9-10-31-22(18(14)24)33-23-21(30)20(29)19(28)16(12-25)32-23/h2-10,14-16,18-23,25-26,28-30H,11-12H2,1H3/b8-7+/t14?,15-,16-,18-,19-,20+,21-,22+,23+,24+/m1/s1
- Isomeric Smiles
- C[C@@]1(C[C@H](C2[C@@H]1[C@@H](OC=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)OC(=O)/C=C/C4=CC=CC=C4
- Cas Id
- Ob Score
- Mol Logp
- -0.3148
- Num H Donors
- 5
- Num H Acceptors
- 10
- Num Rotatable Bonds
- 6
- Drug Likeness
- 0.2710
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
8-Cinnamoylmyoporoside
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
8-cinnamoylmyoporoside
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
8-cinnamoylmyoporoside
Role
preferred
Source
TCMBank
Preferred
Yes
Name
8-cinnamoylmyoporoside
Role
preferred
Source
itcmdb_public
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN013689
Npass
NPC41290
Tcmid
3711
Pub Chem
101402540
Tcmbank
TCMBANKIN038430
Etcm Ingredient
8-Cinnamoylmyoporoside
Itcmdb Generated
ITX-INGREDIENT-0B21AF7B6B42
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C24H30O10/c1-24(34-17(27)8-7-13-5-3-2-4-6-13)11-15(26)14-9-10-31-22(18(14)24)33-23-21(30)20(29)19(28)16(12-25)32-23/h2-10,14-16,18-23,25-26,28-30H,11-12H2,1H3/b8-7+/t14?,15-,16-,18-,19-,20+,21-,22+,23+,24+/m1/s1
Mol Wt
478.4940000000001
Smiles
CC1(CC(C2C1C(OC=C2)OC3C(C(C(C(O3)CO)O)O)O)O)OC(=O)C=CC4=CC=CC=C4
Mol Log P
-0.3147999999999995
In Ch Ikey
KVVGJHLYSWKDDI-AYZKNOQRSA-N
Mol2 Path
/TCM_database/2007_3d_all/03711.mol2
Reference
5458
Num Hdonors
5
Drug Likeness
0.271
Num Hacceptors
10
Isomeric Smiles
C[C@@]1(C[C@H](C2[C@@H]1[C@@H](OC=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)OC(=O)/C=C/C4=CC=CC=C4
Canonical Smiles
CC1(CC(C2C1C(OC=C2)OC3C(C(C(C(O3)CO)O)O)O)O)OC(=O)C=CC4=CC=CC=C4
Molecular Weight
478.180
Molecular Weight
478.5 g/mol
Molecular Formula
C24H30O10
Molecular Formula
C24H30O10
Molecular Formula
C24H30O10
Num Rotatable Bonds
6
Fda Maximum Daily Dose (Fdamdd)
0.043
Quantitative Estimate Of Drug Likeness（Qed）
0.271