Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
Click a node to open it in a new tab
Herb: 8Ingredient: 1Links: 8
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 29335
- Core Entity Id
- 35791
- Source Entity Count
- 1
- Preferred Name
- Pennogenin rhamnosyl chacotrioside
- Name En
- Pubchem Id
- 10079738
- Smiles Canonical
- CC1CCC2(C(C3(C(O2)CC4C3(CCC5C4CC=C6C5(CCC(C6)OC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)C)OC9C(C(C(C(O9)C)O)O)O)O)O)O)OC2C(C(C(C(O2)C)O)O)O)C)C)O)C)OC1
- Molecular Formula
- C51H82O21
- Molecular Weight
- 1031.1960
- Inchikey
- FBFJAXUYHGSVFN-BCIZIFAASA-N
- Inchi
- InChI=1S/C51H82O21/c1-20-10-15-50(63-19-20)24(5)51(62)31(72-50)17-29-27-9-8-25-16-26(11-13-48(25,6)28(27)12-14-49(29,51)7)67-47-43(71-45-38(59)35(56)33(54)22(3)65-45)40(61)42(30(18-52)68-47)70-46-39(60)36(57)41(23(4)66-46)69-44-37(58)34(55)32(53)21(2)64-44/h8,20-24,26-47,52-62H,9-19H2,1-7H3/t20-,21+,22+,23+,24-,26+,27?,28?,29?,30-,31?,32+,33+,34-,35-,36+,37-,38-,39-,40+,41+,42-,43-,44+,45+,46+,47-,48+,49+,50-,51-/m1/s1
- Isomeric Smiles
- C[C@@H]1CC[C@@]2([C@H]([C@]3(C(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)O[C@H]8[C@@H]([C@@H]([C@H]([C@@H](O8)C)O[C@H]9[C@@H]([C@@H]([C@H]([C@@H](O9)C)O)O)O)O)O)O)O[C@H]2[C@@H]([C@@H]([C@H]([C@@H](O2)C)O)O)O)C)C)O)C)OC1
- Cas Id
- Ob Score
- Mol Logp
- -0.7916
- Num H Donors
- 11
- Num H Acceptors
- 21
- Num Rotatable Bonds
- 9
- Drug Likeness
- 0.1260
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Pennogenin rhamnosyl chacotrioside
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Pennogenin rhamnosyl chacotrioside
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Pennogenin rhamnosyl chacotrioside
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
pennogenin rhamnosyl chacotrioside
Role
preferred
Source
TCMBank
Preferred
Yes
Name
pennogeninrhamnosyl chacotrioside
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
pennogeninrhamnosyl chacotrioside
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN039115
Npass
NPC104556
Tcmid
1680225364
Pub Chem
10079738
Tcmbank
TCMBANKIN006294
Etcm Ingredient
Pennogenin rhamnosyl chacotrioside
Itcmdb Generated
ITX-INGREDIENT-92AD4F595B0F
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C51H82O21/c1-20-10-15-50(63-19-20)24(5)51(62)31(72-50)17-29-27-9-8-25-16-26(11-13-48(25,6)28(27)12-14-49(29,51)7)67-47-43(71-45-38(59)35(56)33(54)22(3)65-45)40(61)42(30(18-52)68-47)70-46-39(60)36(57)41(23(4)66-46)69-44-37(58)34(55)32(53)21(2)64-44/h8,20-24,26-47,52-62H,9-19H2,1-7H3/t20-,21+,22+,23+,24-,26+,27?,28?,29?,30-,31?,32+,33+,34-,35-,36+,37-,38-,39-,40+,41+,42-,43-,44+,45+,46+,47-,48+,49+,50-,51-/m1/s1
Mol Wt
1031.196000000001
Smiles
CC1CCC2(C(C3(C(O2)CC4C3(CCC5C4CC=C6C5(CCC(C6)OC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)C)OC9C(C(C(C(O9)C)O)O)O)O)O)O)OC2C(C(C(C(O2)C)O)O)O)C)C)O)C)OC1
Mol Log P
-0.791599999999989
In Ch Ikey
FBFJAXUYHGSVFN-BCIZIFAASA-N
Num Hdonors
11
Drug Likeness
0.126
Num Hacceptors
21
Isomeric Smiles
C[C@@H]1CC[C@@]2([C@H]([C@]3(C(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)O[C@H]8[C@@H]([C@@H]([C@H]([C@@H](O8)C)O[C@H]9[C@@H]([C@@H]([C@H]([C@@H](O9)C)O)O)O)O)O)O)O[C@H]2[C@@H]([C@@H]([C@H]([C@@H](O2)C)O)O)O)C)C)O)C)OC1
Canonical Smiles
CC1CCC2(C(C3(C(O2)CC4C3(CCC5C4CC=C6C5(CCC(C6)OC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)C)OC9C(C(C(C(O9)C)O)O)O)O)O)O)OC2C(C(C(C(O2)C)O)O)O)C)C)O)C)OC1
Molecular Weight
1030.530
Molecular Formula
C51H82O21
Molecular Formula
C51H82O21
Molecular Formula
C51H82O21
Num Rotatable Bonds
9
Fda Maximum Daily Dose (Fdamdd)
0.017
Quantitative Estimate Of Drug Likeness（Qed）
0.126