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
- 32060
- Core Entity Id
- 38824
- Source Entity Count
- 1
- Preferred Name
- Rotundifolioside c
- Name En
- Pubchem Id
- 11029374
- Smiles Canonical
- CC1CCC2(C(CC3(C(=CC(C4C3(CCC5C4(CCC(C5(C)C)OC6C(C(C(C(O6)C)O)O)OC7C(C(C(C(O7)CO)O)O)OC8C(C(C(C(O8)C)O)O)O)C)C)O)C2C1C)C)O)CO
- Molecular Formula
- C48H80O17
- Molecular Weight
- 929.1510
- Inchikey
- ODNMPHSPFZBGIL-ROFLJYCZSA-N
- Inchi
- InChI=1S/C48H80O17/c1-20-10-15-48(19-50)28(52)17-47(9)24(30(48)21(20)2)16-25(51)40-45(7)13-12-29(44(5,6)27(45)11-14-46(40,47)8)63-42-38(35(57)32(54)23(4)61-42)65-43-39(36(58)33(55)26(18-49)62-43)64-41-37(59)34(56)31(53)22(3)60-41/h16,20-23,25-43,49-59H,10-15,17-19H2,1-9H3/t20-,21+,22+,23-,25-,26-,27+,28-,29+,30+,31+,32+,33-,34-,35+,36+,37-,38-,39-,40-,41+,42+,43+,45+,46-,47-,48+/m1/s1
- Isomeric Smiles
- C[C@@H]1CC[C@@]2([C@@H](C[C@@]3(C(=C[C@H]([C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O[C@H]6[C@@H]([C@H]([C@H]([C@H](O6)C)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O[C@H]8[C@@H]([C@@H]([C@H]([C@@H](O8)C)O)O)O)C)C)O)[C@@H]2[C@H]1C)C)O)CO
- Cas Id
- Ob Score
- Mol Logp
- 0.4666
- Num H Donors
- 11
- Num H Acceptors
- 17
- Num Rotatable Bonds
- 8
- Drug Likeness
- 0.1170
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Rotundifolioside C
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Rotundifolioside c
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Rotundifolioside c
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
rotundifolioside c
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN042475
Tcmid
18931
Pub Chem
11029374
Tcmbank
TCMBANKIN040431
Etcm Ingredient
Rotundifolioside C
Itcmdb Generated
ITX-INGREDIENT-B243E52610B2
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C48H80O17/c1-20-10-15-48(19-50)28(52)17-47(9)24(30(48)21(20)2)16-25(51)40-45(7)13-12-29(44(5,6)27(45)11-14-46(40,47)8)63-42-38(35(57)32(54)23(4)61-42)65-43-39(36(58)33(55)26(18-49)62-43)64-41-37(59)34(56)31(53)22(3)60-41/h16,20-23,25-43,49-59H,10-15,17-19H2,1-9H3/t20-,21+,22+,23-,25-,26-,27+,28-,29+,30+,31+,32+,33-,34-,35+,36+,37-,38-,39-,40-,41+,42+,43+,45+,46-,47-,48+/m1/s1
Mol Wt
929.1510000000005
Smiles
CC1CCC2(C(CC3(C(=CC(C4C3(CCC5C4(CCC(C5(C)C)OC6C(C(C(C(O6)C)O)O)OC7C(C(C(C(O7)CO)O)O)OC8C(C(C(C(O8)C)O)O)O)C)C)O)C2C1C)C)O)CO
Mol Log P
0.466600000000006
In Ch Ikey
ODNMPHSPFZBGIL-ROFLJYCZSA-N
Mol2 Path
/TCM_database/2007_3d_all/18946.mol2
Reference
4331
Num Hdonors
11
Drug Likeness
0.117
Num Hacceptors
17
Isomeric Smiles
C[C@@H]1CC[C@@]2([C@@H](C[C@@]3(C(=C[C@H]([C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O[C@H]6[C@@H]([C@H]([C@H]([C@H](O6)C)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O[C@H]8[C@@H]([C@@H]([C@H]([C@@H](O8)C)O)O)O)C)C)O)[C@@H]2[C@H]1C)C)O)CO
Canonical Smiles
CC1CCC2(C(CC3(C(=CC(C4C3(CCC5C4(CCC(C5(C)C)OC6C(C(C(C(O6)C)O)O)OC7C(C(C(C(O7)CO)O)O)OC8C(C(C(C(O8)C)O)O)O)C)C)O)C2C1C)C)O)CO
Molecular Weight
928.540
Molecular Weight
929.1 g/mol
Molecular Formula
C48H80O17
Molecular Formula
C48H80O17
Molecular Formula
C48H80O17
Num Rotatable Bonds
8
Fda Maximum Daily Dose (Fdamdd)
0.185
Quantitative Estimate Of Drug Likeness（Qed）
0.117