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
- 35038
- Core Entity Id
- 42131
- Source Entity Count
- 1
- Preferred Name
- Teuhircoside
- Name En
- Pubchem Id
- 45255527
- Smiles Canonical
- CC(C)CN(CC(C(CC1=CC=CC=C1)NC(=O)OC2CCOC2)O)S(=O)(=O)C3=CC=C(C=C3)NC(=O)CCCSSCCCC(=O)NC4=CC=C(C=C4)S(=O)(=O)N(CC(C)C)CC(C(CC5=CC=CC=C5)NC(=O)OC6CCOC6)O
- Molecular Formula
- C58H80N6O14S4
- Molecular Weight
- 1213.5740
- Inchikey
- VCCXESGQXXUEKU-KRGQZQSXSA-N
- Inchi
- InChI=1S/C58H80N6O14S4/c1-41(2)35-63(37-53(65)51(33-43-13-7-5-8-14-43)61-57(69)77-47-27-29-75-39-47)81(71,72)49-23-19-45(20-24-49)59-55(67)17-11-31-79-80-32-12-18-56(68)60-46-21-25-50(26-22-46)82(73,74)64(36-42(3)4)38-54(66)52(34-44-15-9-6-10-16-44)62-58(70)78-48-28-30-76-40-48/h5-10,13-16,19-26,41-42,47-48,51-54,65-66H,11-12,17-18,27-40H2,1-4H3,(H,59,67)(H,60,68)(H,61,69)(H,62,70)/t47-,48-,51-,52-,53+,54+/m1/s1
- Isomeric Smiles
- CC(C)CN(C[C@@H]([C@@H](CC1=CC=CC=C1)NC(=O)O[C@@H]2CCOC2)O)S(=O)(=O)C3=CC=C(C=C3)NC(=O)CCCSSCCCC(=O)NC4=CC=C(C=C4)S(=O)(=O)N(C[C@@H]([C@@H](CC5=CC=CC=C5)NC(=O)O[C@@H]6CCOC6)O)CC(C)C
- Cas Id
- Ob Score
- Mol Logp
- 7.4736
- Num H Donors
- 6
- Num H Acceptors
- 16
- Num Rotatable Bonds
- 33
- Drug Likeness
- 0.0200
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Teuhircoside
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Teuhircoside
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Teuhircoside
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
teuhircoside
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN046142
Tcmid
21209
Pub Chem
45255527
Tcmbank
TCMBANKIN047912
Etcm Ingredient
Teuhircoside
Itcmdb Generated
ITX-INGREDIENT-3DAACB2FDA0A
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C58H80N6O14S4/c1-41(2)35-63(37-53(65)51(33-43-13-7-5-8-14-43)61-57(69)77-47-27-29-75-39-47)81(71,72)49-23-19-45(20-24-49)59-55(67)17-11-31-79-80-32-12-18-56(68)60-46-21-25-50(26-22-46)82(73,74)64(36-42(3)4)38-54(66)52(34-44-15-9-6-10-16-44)62-58(70)78-48-28-30-76-40-48/h5-10,13-16,19-26,41-42,47-48,51-54,65-66H,11-12,17-18,27-40H2,1-4H3,(H,59,67)(H,60,68)(H,61,69)(H,62,70)/t47-,48-,51-,52-,53+,54+/m1/s1
Mol Wt
1213.574
Smiles
CC(C)CN(CC(C(CC1=CC=CC=C1)NC(=O)OC2CCOC2)O)S(=O)(=O)C3=CC=C(C=C3)NC(=O)CCCSSCCCC(=O)NC4=CC=C(C=C4)S(=O)(=O)N(CC(C)C)CC(C(CC5=CC=CC=C5)NC(=O)OC6CCOC6)O
Mol Log P
7.473600000000009
In Ch Ikey
VCCXESGQXXUEKU-KRGQZQSXSA-N
Mol2 Path
/TCM_database/2007_3d_all/21225.mol2
Reference
4483
Num Hdonors
6
Drug Likeness
0.02
Num Hacceptors
16
Isomeric Smiles
CC(C)CN(C[C@@H]([C@@H](CC1=CC=CC=C1)NC(=O)O[C@@H]2CCOC2)O)S(=O)(=O)C3=CC=C(C=C3)NC(=O)CCCSSCCCC(=O)NC4=CC=C(C=C4)S(=O)(=O)N(C[C@@H]([C@@H](CC5=CC=CC=C5)NC(=O)O[C@@H]6CCOC6)O)CC(C)C
Canonical Smiles
CC(C)CN(CC(C(CC1=CC=CC=C1)NC(=O)OC2CCOC2)O)S(=O)(=O)C3=CC=C(C=C3)NC(=O)CCCSSCCCC(=O)NC4=CC=C(C=C4)S(=O)(=O)N(CC(C)C)CC(C(CC5=CC=CC=C5)NC(=O)OC6CCOC6)O
Molecular Weight
344.110
Molecular Formula
C15H20O9
Molecular Formula
C58H80N6O14S4
Molecular Formula
C58H80N6O14S4
Num Rotatable Bonds
33
Fda Maximum Daily Dose (Fdamdd)
0.022
Quantitative Estimate Of Drug Likeness（Qed）
0.356