Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 3Ingredient: 1Links: 3
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 35768
- Core Entity Id
- 42945
- Source Entity Count
- 1
- Preferred Name
- Trillarin
- Name En
- Pubchem Id
- 6326211
- Smiles Canonical
- CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC=C6C5(CCC(C6)OC7C(C(C(C(O7)COC8C(C(C(C(O8)CO)O)O)O)O)O)O)C)C)C)OC1
- Molecular Formula
- C39H62O13
- Molecular Weight
- 738.9120
- Inchikey
- JPULJZKBLHBIRV-BNDGPRLCSA-N
- Inchi
- InChI=1S/C39H62O13/c1-18-7-12-39(48-16-18)19(2)28-25(52-39)14-24-22-6-5-20-13-21(8-10-37(20,3)23(22)9-11-38(24,28)4)49-36-34(46)32(44)30(42)27(51-36)17-47-35-33(45)31(43)29(41)26(15-40)50-35/h5,18-19,21-36,40-46H,6-17H2,1-4H3/t18?,19?,21-,22?,23?,24?,25?,26+,27+,28?,29+,30+,31-,32-,33+,34+,35+,36+,37-,38-,39?/m0/s1
- Isomeric Smiles
- CC1CCC2(C(C3C(O2)CC4[C@@]3(CCC5C4CC=C6[C@@]5(CC[C@@H](C6)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)O)O)C)C)C)OC1
- Cas Id
- Ob Score
- Mol Logp
- 1.3623
- Num H Donors
- 7
- Num H Acceptors
- 13
- Num Rotatable Bonds
- 6
- Drug Likeness
- 0.1930
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Trillarin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Trillarin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Trillarin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
trillarin
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN047095
Npass
NPC211211
Tcmid
21855
Pub Chem
6326211
Tcmbank
TCMBANKIN027134
Etcm Ingredient
Trillarin
Itcmdb Generated
ITX-INGREDIENT-0D46573A2678
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C39H62O13/c1-18-7-12-39(48-16-18)19(2)28-25(52-39)14-24-22-6-5-20-13-21(8-10-37(20,3)23(22)9-11-38(24,28)4)49-36-34(46)32(44)30(42)27(51-36)17-47-35-33(45)31(43)29(41)26(15-40)50-35/h5,18-19,21-36,40-46H,6-17H2,1-4H3/t18?,19?,21-,22?,23?,24?,25?,26+,27+,28?,29+,30+,31-,32-,33+,34+,35+,36+,37-,38-,39?/m0/s1
Mol Wt
738.9120000000005
Smiles
CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC=C6C5(CCC(C6)OC7C(C(C(C(O7)COC8C(C(C(C(O8)CO)O)O)O)O)O)O)C)C)C)OC1
Mol Log P
1.362300000000002
In Ch Ikey
JPULJZKBLHBIRV-BNDGPRLCSA-N
Num Hdonors
7
Drug Likeness
0.193
Num Hacceptors
13
Isomeric Smiles
CC1CCC2(C(C3C(O2)CC4[C@@]3(CCC5C4CC=C6[C@@]5(CC[C@@H](C6)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)O)O)C)C)C)OC1
Canonical Smiles
CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC=C6C5(CCC(C6)OC7C(C(C(C(O7)COC8C(C(C(C(O8)CO)O)O)O)O)O)O)C)C)C)OC1
Molecular Weight
738.420
Molecular Formula
C39H62O13
Molecular Formula
C39H62O13
Molecular Formula
C39H62O13
Num Rotatable Bonds
6
Fda Maximum Daily Dose (Fdamdd)
0.543
Quantitative Estimate Of Drug Likeness（Qed）
0.193