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
- 14846
- Core Entity Id
- 19666
- Source Entity Count
- 1
- Preferred Name
- Clematibetoside a
- Name En
- Pubchem Id
- 101718874
- Smiles Canonical
- CC1C(C(C(C(O1)OC2C(OC(C(C2O)O)OCC3C(C(C(C(O3)OC(=O)C45CCC(CC4C6=CCC7C8(CCC(C(C8CCC7(C6(CC5)C)C)(C)CO)OC9C(C(C(CO9)O)O)OC1C(C(C(C(O1)C)O)OC1C(C(C(CO1)OC1C(C(C(C(O1)CO)OC1C(C(C(C(O1)CO)OC(=O)C=CC1=CC(=C(C=C1)O)O)O)O)O)O)O)O)O)C)(C)C)O)O)O)CO)O)O)O
- Molecular Formula
- C85H130O43
- Molecular Weight
- 1839.9320
- Inchikey
- OCOOWNCZEXIXSO-WBGCBRNCSA-N
- Inchi
- InChI=1S/C85H130O43/c1-32-49(94)54(99)60(105)73(115-32)124-67-41(26-87)117-71(62(107)56(67)101)113-29-43-52(97)55(100)61(106)76(121-43)128-79(111)85-21-19-80(3,4)24-36(85)35-11-13-46-81(5)17-16-47(82(6,31-89)45(81)15-18-84(46,8)83(35,7)20-22-85)122-78-70(51(96)39(92)28-112-78)127-77-65(110)69(50(95)33(2)116-77)126-72-59(104)53(98)44(30-114-72)120-74-63(108)58(103)68(42(27-88)118-74)125-75-64(109)57(102)66(40(25-86)119-75)123-48(93)14-10-34-9-12-37(90)38(91)23-34/h9-12,14,23,32-33,36,39-47,49-78,86-92,94-110H,13,15-22,24-31H2,1-8H3/b14-10+/t32-,33-,36-,39-,40+,41+,42+,43+,44+,45+,46+,47-,49-,50-,51-,52+,53+,54+,55-,56+,57+,58+,59+,60+,61+,62+,63+,64+,65+,66+,67+,68+,69+,70+,71+,72-,73-,74-,75-,76-,77-,78-,81-,82-,83+,84+,85-/m0/s1
- Isomeric Smiles
- C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)OC[C@@H]3[C@H]([C@@H]([C@H]([C@@H](O3)OC(=O)[C@@]45CC[C@@]6(C(=CC[C@H]7[C@]6(CC[C@@H]8[C@@]7(CC[C@@H]([C@@]8(C)CO)O[C@H]9[C@@H]([C@H]([C@H](CO9)O)O)O[C@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)C)O)O[C@H]1[C@@H]([C@@H]([C@@H](CO1)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)OC(=O)/C=C/C1=CC(=C(C=C1)O)O)O)O)O)O)O)O)O)C)C)[C@@H]4CC(CC5)(C)C)C)O)O)O)CO)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- -6.7572
- Num H Donors
- 24
- Num H Acceptors
- 43
- Num Rotatable Bonds
- 24
- Drug Likeness
- 0.0150
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Clematibetoside A
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Clematibetoside a
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Clematibetoside a
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
clematibetoside a
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN021076
Tcmid
3819
Pub Chem
101718874
Tcmbank
TCMBANKIN047424
Etcm Ingredient
Clematibetoside A
Itcmdb Generated
ITX-INGREDIENT-77ED748FD97E
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C85H130O43/c1-32-49(94)54(99)60(105)73(115-32)124-67-41(26-87)117-71(62(107)56(67)101)113-29-43-52(97)55(100)61(106)76(121-43)128-79(111)85-21-19-80(3,4)24-36(85)35-11-13-46-81(5)17-16-47(82(6,31-89)45(81)15-18-84(46,8)83(35,7)20-22-85)122-78-70(51(96)39(92)28-112-78)127-77-65(110)69(50(95)33(2)116-77)126-72-59(104)53(98)44(30-114-72)120-74-63(108)58(103)68(42(27-88)118-74)125-75-64(109)57(102)66(40(25-86)119-75)123-48(93)14-10-34-9-12-37(90)38(91)23-34/h9-12,14,23,32-33,36,39-47,49-78,86-92,94-110H,13,15-22,24-31H2,1-8H3/b14-10+/t32-,33-,36-,39-,40+,41+,42+,43+,44+,45+,46+,47-,49-,50-,51-,52+,53+,54+,55-,56+,57+,58+,59+,60+,61+,62+,63+,64+,65+,66+,67+,68+,69+,70+,71+,72-,73-,74-,75-,76-,77-,78-,81-,82-,83+,84+,85-/m0/s1
Mol Wt
1839.932000000001
Smiles
CC1C(C(C(C(O1)OC2C(OC(C(C2O)O)OCC3C(C(C(C(O3)OC(=O)C45CCC(CC4C6=CCC7C8(CCC(C(C8CCC7(C6(CC5)C)C)(C)CO)OC9C(C(C(CO9)O)O)OC1C(C(C(C(O1)C)O)OC1C(C(C(CO1)OC1C(C(C(C(O1)CO)OC1C(C(C(C(O1)CO)OC(=O)C=CC1=CC(=C(C=C1)O)O)O)O)O)O)O)O)O)C)(C)C)O)O)O)CO)O)O)O
Mol Log P
-6.757200000000029
In Ch Ikey
OCOOWNCZEXIXSO-WBGCBRNCSA-N
Mol2 Path
/TCM_database/2007_3d_all/03819.mol2
Reference
3530
Num Hdonors
24
Drug Likeness
0.015
Num Hacceptors
43
Isomeric Smiles
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)OC[C@@H]3[C@H]([C@@H]([C@H]([C@@H](O3)OC(=O)[C@@]45CC[C@@]6(C(=CC[C@H]7[C@]6(CC[C@@H]8[C@@]7(CC[C@@H]([C@@]8(C)CO)O[C@H]9[C@@H]([C@H]([C@H](CO9)O)O)O[C@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)C)O)O[C@H]1[C@@H]([C@@H]([C@@H](CO1)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)OC(=O)/C=C/C1=CC(=C(C=C1)O)O)O)O)O)O)O)O)O)C)C)[C@@H]4CC(CC5)(C)C)C)O)O)O)CO)O)O)O
Canonical Smiles
CC1C(C(C(C(O1)OC2C(OC(C(C2O)O)OCC3C(C(C(C(O3)OC(=O)C45CCC(CC4C6=CCC7C8(CCC(C(C8CCC7(C6(CC5)C)C)(C)CO)OC9C(C(C(CO9)O)O)OC1C(C(C(C(O1)C)O)OC1C(C(C(CO1)OC1C(C(C(C(O1)CO)OC1C(C(C(C(O1)CO)OC(=O)C=CC1=CC(=C(C=C1)O)O)O)O)O)O)O)O)O)C)(C)C)O)O)O)CO)O)O)O
Molecular Weight
1838.800
Molecular Weight
1839.9 g/mol
Molecular Formula
C85H130O43
Molecular Formula
C85H130O43
Molecular Formula
C85H130O43
Num Rotatable Bonds
24
Fda Maximum Daily Dose (Fdamdd)
0.001
Quantitative Estimate Of Drug Likeness（Qed）
0.015