Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
Click a node to open it in a new tab
Herb: 7Ingredient: 1Links: 7
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 28586
- Core Entity Id
- 34959
- Source Entity Count
- 1
- Preferred Name
- Ophiopogon a
- Name En
- Pubchem Id
- 11968811
- Smiles Canonical
- CC1CCC2(C(C3(C(O2)CC4(C3(CCC5C4CC=C6C5(CCC(C6)OC7C(C(C(C(O7)CO)O)OC8C(C(C(CO8)O)O)O)OC9C(C(C(C(O9)C)O)O)O)C)C)O)O)C)OC1
- Molecular Formula
- C44H70O18
- Molecular Weight
- 887.0260
- Inchikey
- XEMVQWDHRXAQNR-NYZUASIVSA-N
- Inchi
- InChI=1S/C44H70O18/c1-19-8-13-43(56-17-19)21(3)44(54)28(62-43)15-42(53)25-7-6-22-14-23(9-11-40(22,4)24(25)10-12-41(42,44)5)58-39-36(61-38-34(52)32(50)29(47)20(2)57-38)35(31(49)27(16-45)59-39)60-37-33(51)30(48)26(46)18-55-37/h6,19-21,23-39,45-54H,7-18H2,1-5H3/t19-,20+,21-,23?,24?,25?,26-,27-,28?,29+,30+,31-,32-,33-,34-,35+,36-,37+,38+,39-,40?,41?,42-,43-,44-/m1/s1
- Isomeric Smiles
- C[C@@H]1CC[C@@]2([C@H]([C@]3(C(O2)C[C@@]4(C3(CCC5C4CC=C6C5(CCC(C6)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)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)O)O)C)OC1
- Cas Id
- Ob Score
- Mol Logp
- -0.9170
- Num H Donors
- 10
- Num H Acceptors
- 18
- Num Rotatable Bonds
- 7
- Drug Likeness
- 0.1390
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Ophiopogon A
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Ophiopogon A
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Ophiopogon a
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Ophiopogon a
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
ophiopogon a
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN038192
Npass
NPC150392
Tcmid
16125
Sym Map
SMIT25847
Pub Chem
11968811
Tcmbank
TCMBANKIN004398
Etcm Ingredient
Ophiopogon A
Itcmdb Generated
ITX-INGREDIENT-2D9EE70ED25FITX-INGREDIENT-786A1D88099F
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C44H70O18/c1-19-8-13-43(56-17-19)21(3)44(54)28(62-43)15-42(53)25-7-6-22-14-23(9-11-40(22,4)24(25)10-12-41(42,44)5)58-39-36(61-38-34(52)32(50)29(47)20(2)57-38)35(31(49)27(16-45)59-39)60-37-33(51)30(48)26(46)18-55-37/h6,19-21,23-39,45-54H,7-18H2,1-5H3/t19-,20+,21-,23?,24?,25?,26-,27-,28?,29+,30+,31-,32-,33-,34-,35+,36-,37+,38+,39-,40?,41?,42-,43-,44-/m1/s1
Mol Wt
887.0260000000006
Smiles
CC1CCC2(C(C3(C(O2)CC4(C3(CCC5C4CC=C6C5(CCC(C6)OC7C(C(C(C(O7)CO)O)OC8C(C(C(CO8)O)O)O)OC9C(C(C(C(O9)C)O)O)O)C)C)O)O)C)OC1
Mol Log P
-0.9169999999999925
Version
v2
In Ch Ikey
XEMVQWDHRXAQNR-NYZUASIVSA-N
Suppress
0
Num Hdonors
10
Drug Likeness
0.139
Num Hacceptors
18
Isomeric Smiles
C[C@@H]1CC[C@@]2([C@H]([C@]3(C(O2)C[C@@]4(C3(CCC5C4CC=C6C5(CCC(C6)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)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)O)O)C)OC1
Canonical Smiles
CC1CCC2(C(C3(C(O2)CC4(C3(CCC5C4CC=C6C5(CCC(C6)OC7C(C(C(C(O7)CO)O)OC8C(C(C(CO8)O)O)O)OC9C(C(C(C(O9)C)O)O)O)C)C)O)O)C)OC1
Molecular Weight
886.460
Molecular Formula
C44H70O18
Molecular Formula
C44H70O18
Molecular Formula
C44H70O18
Num Rotatable Bonds
7
Fda Maximum Daily Dose (Fdamdd)
0.175
Quantitative Estimate Of Drug Likeness（Qed）
0.139