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
- 32064
- Core Entity Id
- 38829
- Source Entity Count
- 1
- Preferred Name
- Rotundifolioside f
- Name En
- Pubchem Id
- 11094203
- Smiles Canonical
- CC1C(C2C3(CC1O)COC24C=CC5C6(CCC(C(C6CCC5(C4(CC3O)C)C)(C)C)OC7C(C(C(C(O7)C)O)O)OC8C(C(C(C(O8)CO)O)O)OC9C(C(C(C(O9)C)O)O)O)C)C
- Molecular Formula
- C48H78O17
- Molecular Weight
- 927.1350
- Inchikey
- QMTJQYFIEZNPTM-BLFCIBBMSA-N
- Inchi
- InChI=1S/C48H78O17/c1-20-21(2)39-47(16-24(20)50)19-59-48(39)15-11-27-44(7)13-12-29(43(5,6)26(44)10-14-45(27,8)46(48,9)17-28(47)51)63-41-37(34(56)31(53)23(4)61-41)65-42-38(35(57)32(54)25(18-49)62-42)64-40-36(58)33(55)30(52)22(3)60-40/h11,15,20-42,49-58H,10,12-14,16-19H2,1-9H3/t20-,21-,22-,23+,24-,25+,26-,27+,28+,29-,30-,31-,32+,33+,34-,35-,36+,37+,38+,39+,40-,41-,42-,44-,45+,46-,47-,48-/m0/s1
- Isomeric Smiles
- C[C@H]1[C@@H]([C@@H]2[C@@]3(C[C@@H]1O)CO[C@@]24C=C[C@@H]5[C@]6(CC[C@@H](C([C@@H]6CC[C@]5([C@@]4(C[C@H]3O)C)C)(C)C)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)C)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O[C@H]9[C@@H]([C@@H]([C@H]([C@@H](O9)C)O)O)O)C)C
- Cas Id
- Ob Score
- Mol Logp
- 0.4830
- Num H Donors
- 10
- Num H Acceptors
- 17
- Num Rotatable Bonds
- 7
- Drug Likeness
- 0.1230
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Rotundifolioside F
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Rotundifolioside F
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Rotundifolioside f
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Rotundifolioside f
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
圆叶柴胡
Role
TCM_name
Source
TCMBank
Preferred
No
Name
YUAN YE CHAI HU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Roundleaf Thorowax*
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
圆叶柴胡YUAN YE CHAI HURoundleaf Thorowax*
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN042478
Tcmid
18934
Pub Chem
11094203
Tcmbank
TCMBANKIN041726
Etcm Ingredient
Rotundifolioside F
Itcmdb Generated
ITX-INGREDIENT-6368C8407BBF
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C48H78O17/c1-20-21(2)39-47(16-24(20)50)19-59-48(39)15-11-27-44(7)13-12-29(43(5,6)26(44)10-14-45(27,8)46(48,9)17-28(47)51)63-41-37(34(56)31(53)23(4)61-41)65-42-38(35(57)32(54)25(18-49)62-42)64-40-36(58)33(55)30(52)22(3)60-40/h11,15,20-42,49-58H,10,12-14,16-19H2,1-9H3/t20-,21-,22-,23+,24-,25+,26-,27+,28+,29-,30-,31-,32+,33+,34-,35-,36+,37+,38+,39+,40-,41-,42-,44-,45+,46-,47-,48-/m0/s1
Mol Wt
927.1350000000008
Mol Log P
0.4830000000000085
In Ch Ikey
QMTJQYFIEZNPTM-BLFCIBBMSA-N
Tcm Name
圆叶柴胡
Tcm Name2
YUAN YE CHAI HU
Mol2 Path
/TCM_database/2007_3d_all/18949.mol2
Reference
4331
Num Hdonors
10
Tcm Name En
Roundleaf Thorowax*
Drug Likeness
0.123
Num Hacceptors
17
Isomeric Smiles
C[C@H]1[C@@H]([C@@H]2[C@@]3(C[C@@H]1O)CO[C@@]24C=C[C@@H]5[C@]6(CC[C@@H](C([C@@H]6CC[C@]5([C@@]4(C[C@H]3O)C)C)(C)C)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)C)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O[C@H]9[C@@H]([C@@H]([C@H]([C@@H](O9)C)O)O)O)C)C
Canonical Smiles
CC1C(C2C3(CC1O)COC24C=CC5C6(CCC(C(C6CCC5(C4(CC3O)C)C)(C)C)OC7C(C(C(C(O7)C)O)O)OC8C(C(C(C(O8)CO)O)O)OC9C(C(C(C(O9)C)O)O)O)C)C
Molecular Weight
926.520
Molecular Weight
927.1 g/mol
Molecular Formula
C48H78O17
Molecular Formula
C48H78O17
Num Rotatable Bonds
7
Fda Maximum Daily Dose (Fdamdd)
0.269
Quantitative Estimate Of Drug Likeness（Qed）
0.123