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
- 26980
- Core Entity Id
- 33179
- Source Entity Count
- 1
- Preferred Name
- Myrioside c
- Name En
- Pubchem Id
- 101188265
- Smiles Canonical
- CC12CCC(CC1C3=CCC4C5(CCC(C(C5CCC4(C3(CC2)C)C)(C)CO)OC6C(C(C(C(O6)C(=O)O)O)O)O)C)(C)C(=O)OC7C(C(C(C(O7)CO)O)O)O
- Molecular Formula
- C42H66O15
- Molecular Weight
- 810.9750
- Inchikey
- MJGCCTLYJFMRQV-XVSLHQLWSA-N
- Inchi
- InChI=1S/C42H66O15/c1-37-13-14-38(2,36(53)57-34-30(49)27(46)26(45)22(18-43)54-34)17-21(37)20-7-8-24-39(3)11-10-25(55-35-31(50)28(47)29(48)32(56-35)33(51)52)40(4,19-44)23(39)9-12-42(24,6)41(20,5)16-15-37/h7,21-32,34-35,43-50H,8-19H2,1-6H3,(H,51,52)/t21-,22+,23+,24+,25-,26+,27-,28-,29-,30+,31+,32-,34-,35+,37+,38+,39-,40+,41+,42+/m0/s1
- Isomeric Smiles
- C[C@]12CC[C@@](C[C@H]1C3=CC[C@@H]4[C@]5(CC[C@@H]([C@]([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)CO)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O)O)O)C)(C)C(=O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- 1.3810
- Num H Donors
- 9
- Num H Acceptors
- 14
- Num Rotatable Bonds
- 7
- Drug Likeness
- 0.1000
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Myrioside C
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Myrioside c
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Myrioside c
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
myrioside c
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN036149
Npass
NPC136808
Tcmid
15192
Pub Chem
101188265
Tcmbank
TCMBANKIN046112
Etcm Ingredient
Myrioside C
Itcmdb Generated
ITX-INGREDIENT-587407ACEDB1
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C42H66O15/c1-37-13-14-38(2,36(53)57-34-30(49)27(46)26(45)22(18-43)54-34)17-21(37)20-7-8-24-39(3)11-10-25(55-35-31(50)28(47)29(48)32(56-35)33(51)52)40(4,19-44)23(39)9-12-42(24,6)41(20,5)16-15-37/h7,21-32,34-35,43-50H,8-19H2,1-6H3,(H,51,52)/t21-,22+,23+,24+,25-,26+,27-,28-,29-,30+,31+,32-,34-,35+,37+,38+,39-,40+,41+,42+/m0/s1
Mol Wt
810.9750000000007
Smiles
CC12CCC(CC1C3=CCC4C5(CCC(C(C5CCC4(C3(CC2)C)C)(C)CO)OC6C(C(C(C(O6)C(=O)O)O)O)O)C)(C)C(=O)OC7C(C(C(C(O7)CO)O)O)O
Mol Log P
1.381000000000002
In Ch Ikey
MJGCCTLYJFMRQV-XVSLHQLWSA-N
Mol2 Path
/TCM_database/2007_3d_all/15200.mol2
Reference
4222
Num Hdonors
9
Drug Likeness
0.1
Num Hacceptors
14
Isomeric Smiles
C[C@]12CC[C@@](C[C@H]1C3=CC[C@@H]4[C@]5(CC[C@@H]([C@]([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)CO)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O)O)O)C)(C)C(=O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O
Canonical Smiles
CC12CCC(CC1C3=CCC4C5(CCC(C(C5CCC4(C3(CC2)C)C)(C)CO)OC6C(C(C(C(O6)C(=O)O)O)O)O)C)(C)C(=O)OC7C(C(C(C(O7)CO)O)O)O
Molecular Weight
808.460
Molecular Weight
811 g/mol
Molecular Formula
C43H68O14
Molecular Formula
C42H66O15
Molecular Formula
C42H66O15
Num Rotatable Bonds
7
Fda Maximum Daily Dose (Fdamdd)
0.131
Quantitative Estimate Of Drug Likeness（Qed）
0.102