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
- 21742
- Core Entity Id
- 27353
- Source Entity Count
- 1
- Preferred Name
- Hydrocotyloside vi
- Name En
- Pubchem Id
- 21576241
- Smiles Canonical
- CCC(C)C(=O)OC1C(C2(C(CC1(C)C)C3=CCC4C5(CCC(C(C5CCC4(C3(C(C2O)O)C)C)(C)C)OC6C(C(C(C(O6)COC7C(C(C(CO7)O)O)O)OC8C(C(C(C(O8)CO)O)O)O)O)OC9C(C(C(C(O9)CO)O)O)O)C)CO)OC(=O)C
- Molecular Formula
- C60H98O27
- Molecular Weight
- 1251.4170
- Inchikey
- KKBFJZIYDKQJNO-BIYNCIISSA-N
- Inchi
- InChI=1S/C60H98O27/c1-11-24(2)50(77)87-48-49(80-25(3)64)60(23-63)27(18-55(48,4)5)26-12-13-33-57(8)16-15-34(56(6,7)32(57)14-17-58(33,9)59(26,10)46(75)47(60)76)84-54-45(86-53-42(73)39(70)37(68)30(20-62)82-53)43(74)44(85-52-41(72)38(69)36(67)29(19-61)81-52)31(83-54)22-79-51-40(71)35(66)28(65)21-78-51/h12,24,27-49,51-54,61-63,65-76H,11,13-23H2,1-10H3/t24?,27-,28-,29+,30+,31+,32-,33+,34-,35-,36+,37+,38-,39-,40+,41+,42+,43-,44+,45+,46-,47+,48-,49-,51-,52-,53-,54-,57-,58+,59-,60-/m0/s1
- Isomeric Smiles
- CCC(C)C(=O)O[C@H]1[C@@H]([C@]2([C@@H](CC1(C)C)C3=CC[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3([C@H]([C@H]2O)O)C)C)(C)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO[C@H]7[C@@H]([C@H]([C@H](CO7)O)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)C)CO)OC(=O)C
- Cas Id
- Ob Score
- Mol Logp
- -2.8718
- Num H Donors
- 15
- Num H Acceptors
- 27
- Num Rotatable Bonds
- 16
- Drug Likeness
- 0.0420
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Hydrocotyloside VI
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Hydrocotyloside vi
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Hydrocotyloside vi
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
hydrocotyloside vi
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN029670
Npass
NPC101678
Tcmid
9714
Pub Chem
21576241
Tcmbank
TCMBANKIN043118
Etcm Ingredient
Hydrocotyloside VI
Itcmdb Generated
ITX-INGREDIENT-073324DBE08B
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C60H98O27/c1-11-24(2)50(77)87-48-49(80-25(3)64)60(23-63)27(18-55(48,4)5)26-12-13-33-57(8)16-15-34(56(6,7)32(57)14-17-58(33,9)59(26,10)46(75)47(60)76)84-54-45(86-53-42(73)39(70)37(68)30(20-62)82-53)43(74)44(85-52-41(72)38(69)36(67)29(19-61)81-52)31(83-54)22-79-51-40(71)35(66)28(65)21-78-51/h12,24,27-49,51-54,61-63,65-76H,11,13-23H2,1-10H3/t24?,27-,28-,29+,30+,31+,32-,33+,34-,35-,36+,37+,38-,39-,40+,41+,42+,43-,44+,45+,46-,47+,48-,49-,51-,52-,53-,54-,57-,58+,59-,60-/m0/s1
Mol Wt
1251.417000000001
Smiles
CCC(C)C(=O)OC1C(C2(C(CC1(C)C)C3=CCC4C5(CCC(C(C5CCC4(C3(C(C2O)O)C)C)(C)C)OC6C(C(C(C(O6)COC7C(C(C(CO7)O)O)O)OC8C(C(C(C(O8)CO)O)O)O)O)OC9C(C(C(C(O9)CO)O)O)O)C)CO)OC(=O)C
Mol Log P
-2.871799999999989
In Ch Ikey
KKBFJZIYDKQJNO-BIYNCIISSA-N
Mol2 Path
/TCM_database/2007_3d_all/09715.mol2
Reference
3013
Num Hdonors
15
Drug Likeness
0.042
Num Hacceptors
27
Isomeric Smiles
CCC(C)C(=O)O[C@H]1[C@@H]([C@]2([C@@H](CC1(C)C)C3=CC[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3([C@H]([C@H]2O)O)C)C)(C)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO[C@H]7[C@@H]([C@H]([C@H](CO7)O)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)C)CO)OC(=O)C
Canonical Smiles
CCC(C)C(=O)OC1C(C2(C(CC1(C)C)C3=CCC4C5(CCC(C(C5CCC4(C3(C(C2O)O)C)C)(C)C)OC6C(C(C(C(O6)COC7C(C(C(CO7)O)O)O)OC8C(C(C(C(O8)CO)O)O)O)O)OC9C(C(C(C(O9)CO)O)O)O)C)CO)OC(=O)C
Molecular Weight
1250.630
Molecular Weight
1251.4 g/mol
Molecular Formula
C60H98O27
Molecular Formula
C60H98O27
Molecular Formula
C60H98O27
Num Rotatable Bonds
16
Fda Maximum Daily Dose (Fdamdd)
0.674
Quantitative Estimate Of Drug Likeness（Qed）
0.042