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
- 16770
- Core Entity Id
- 21810
- Source Entity Count
- 1
- Preferred Name
- Deoxytrillenoside b
- Name En
- Pubchem Id
- 101756008
- Smiles Canonical
- CC1COC2(C(C3C(O2)C(=O)C4=C3CCC5C4CC=C6C5(C(CC(C6)O)OC7C(C(C(CO7)O)OC8C(C(C(CO8)O)O)O)OC9C(C(C(C(O9)C)O)O)O)C)C)C(C1O)O
- Molecular Formula
- C42H62O19
- Molecular Weight
- 870.9390
- Inchikey
- JJGBGCVEFRKNOE-TVZWVASNSA-N
- Inchi
- InChI=1S/C42H62O19/c1-14-11-56-42(37(53)27(14)46)15(2)25-20-7-8-21-19(26(20)30(49)35(25)61-42)6-5-17-9-18(43)10-24(41(17,21)4)58-40-36(60-39-33(52)31(50)28(47)16(3)57-39)34(23(45)13-55-40)59-38-32(51)29(48)22(44)12-54-38/h5,14-16,18-19,21-25,27-29,31-40,43-48,50-53H,6-13H2,1-4H3/t14-,15-,16-,18+,19+,21-,22+,23-,24+,25+,27+,28-,29-,31+,32+,33+,34-,35+,36+,37-,38-,39-,40-,41-,42-/m0/s1
- Isomeric Smiles
- C[C@H]1CO[C@]2([C@H]([C@H]3[C@@H](O2)C(=O)C4=C3CC[C@H]5[C@H]4CC=C6[C@@]5([C@@H](C[C@@H](C6)O)O[C@H]7[C@@H]([C@H]([C@H](CO7)O)O[C@H]8[C@@H]([C@H]([C@@H](CO8)O)O)O)O[C@H]9[C@@H]([C@@H]([C@H]([C@@H](O9)C)O)O)O)C)C)[C@H]([C@@H]1O)O
- Cas Id
- Ob Score
- Mol Logp
- -2.7422
- Num H Donors
- 10
- Num H Acceptors
- 19
- Num Rotatable Bonds
- 6
- Drug Likeness
- 0.1210
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Deoxytrillenoside B
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Deoxytrillenoside b
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Deoxytrillenoside b
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
deoxytrillenoside b
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN023399
Npass
NPC178830
Tcmid
5217
Pub Chem
101756008
Tcmbank
TCMBANKIN047929
Etcm Ingredient
Deoxytrillenoside B
Itcmdb Generated
ITX-INGREDIENT-25AA5CE34869
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C42H62O19/c1-14-11-56-42(37(53)27(14)46)15(2)25-20-7-8-21-19(26(20)30(49)35(25)61-42)6-5-17-9-18(43)10-24(41(17,21)4)58-40-36(60-39-33(52)31(50)28(47)16(3)57-39)34(23(45)13-55-40)59-38-32(51)29(48)22(44)12-54-38/h5,14-16,18-19,21-25,27-29,31-40,43-48,50-53H,6-13H2,1-4H3/t14-,15-,16-,18+,19+,21-,22+,23-,24+,25+,27+,28-,29-,31+,32+,33+,34-,35+,36+,37-,38-,39-,40-,41-,42-/m0/s1
Mol Wt
870.9390000000006
Smiles
CC1COC2(C(C3C(O2)C(=O)C4=C3CCC5C4CC=C6C5(C(CC(C6)O)OC7C(C(C(CO7)O)OC8C(C(C(CO8)O)O)O)OC9C(C(C(C(O9)C)O)O)O)C)C)C(C1O)O
Mol Log P
-2.742199999999989
In Ch Ikey
JJGBGCVEFRKNOE-TVZWVASNSA-N
Mol2 Path
/TCM_database/2007_3d_all/05218.mol2
Reference
4403
Num Hdonors
10
Drug Likeness
0.121
Num Hacceptors
19
Isomeric Smiles
C[C@H]1CO[C@]2([C@H]([C@H]3[C@@H](O2)C(=O)C4=C3CC[C@H]5[C@H]4CC=C6[C@@]5([C@@H](C[C@@H](C6)O)O[C@H]7[C@@H]([C@H]([C@H](CO7)O)O[C@H]8[C@@H]([C@H]([C@@H](CO8)O)O)O)O[C@H]9[C@@H]([C@@H]([C@H]([C@@H](O9)C)O)O)O)C)C)[C@H]([C@@H]1O)O
Canonical Smiles
CC1COC2(C(C3C(O2)C(=O)C4=C3CCC5C4CC=C6C5(C(CC(C6)O)OC7C(C(C(CO7)O)OC8C(C(C(CO8)O)O)O)OC9C(C(C(C(O9)C)O)O)O)C)C)C(C1O)O
Molecular Weight
870.390
Molecular Weight
870.9 g/mol
Molecular Formula
C42H62O19
Molecular Formula
C42H62O19
Molecular Formula
C42H62O19
Num Rotatable Bonds
6
Fda Maximum Daily Dose (Fdamdd)
0.904
Quantitative Estimate Of Drug Likeness（Qed）
0.121