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
- 28077
- Core Entity Id
- 34394
- Source Entity Count
- 1
- Preferred Name
- Nudicaulin
- Name En
- Pubchem Id
- 102491991
- Smiles Canonical
- C1=CC=C2C(=C1)C3=C(N2)C4C5=C(C=C(C=C5OC4(C3=C6C=CC(=O)C=C6)OC7C(C(C(C(O7)CO)O)O)OC8C(C(C(C(O8)CO)O)O)O)OC9C(C(C(C(O9)CO)O)O)O)O
- Molecular Formula
- C41H45NO20
- Molecular Weight
- 871.7980
- Inchikey
- LTIYEXMDNCBKFF-ODLFHWJMSA-N
- Inchi
- InChI=1S/C41H45NO20/c43-11-21-29(48)32(51)35(54)38(57-21)56-16-9-19(47)25-20(10-16)61-41(26(14-5-7-15(46)8-6-14)24-17-3-1-2-4-18(17)42-28(24)27(25)41)62-40-37(34(53)31(50)23(13-45)59-40)60-39-36(55)33(52)30(49)22(12-44)58-39/h1-10,21-23,27,29-40,42-45,47-55H,11-13H2/t21-,22-,23-,27+,29-,30-,31-,32+,33+,34+,35-,36-,37-,38-,39+,40+,41+/m1/s1
- Isomeric Smiles
- C1=CC=C2C(=C1)C3=C(N2)[C@@H]4C5=C(C=C(C=C5O[C@@]4(C3=C6C=CC(=O)C=C6)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- -3.6242
- Num H Donors
- 13
- Num H Acceptors
- 20
- Num Rotatable Bonds
- 9
- Drug Likeness
- 0.0990
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Nudicaulin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Nudicaulin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Nudicaulin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
裂叶野罂粟
Role
TCM_name
Source
TCMBank
Preferred
No
Name
LIE YE YE YING SU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Splidleaf Poppy*
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
裂叶野罂粟LIE YE YE YING SUSplidleaf Poppy*
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN037576
Tcmid
15852
Pub Chem
102491991
Tcmbank
TCMBANKIN041492
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C41H45NO20/c43-11-21-29(48)32(51)35(54)38(57-21)56-16-9-19(47)25-20(10-16)61-41(26(14-5-7-15(46)8-6-14)24-17-3-1-2-4-18(17)42-28(24)27(25)41)62-40-37(34(53)31(50)23(13-45)59-40)60-39-36(55)33(52)30(49)22(12-44)58-39/h1-10,21-23,27,29-40,42-45,47-55H,11-13H2/t21-,22-,23-,27+,29-,30-,31-,32+,33+,34+,35-,36-,37-,38-,39+,40+,41+/m1/s1
Mol Wt
871.7980000000007
Mol Log P
-3.624199999999992
In Ch Ikey
LTIYEXMDNCBKFF-ODLFHWJMSA-N
Tcm Name
裂叶野罂粟
Tcm Name2
LIE YE YE YING SU
Mol2 Path
/TCM_database/2007_3d_all/15861.mol2
Reference
2767
Num Hdonors
13
Tcm Name En
Splidleaf Poppy*
Drug Likeness
0.099
Num Hacceptors
20
Isomeric Smiles
C1=CC=C2C(=C1)C3=C(N2)[C@@H]4C5=C(C=C(C=C5O[C@@]4(C3=C6C=CC(=O)C=C6)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O
Canonical Smiles
C1=CC=C2C(=C1)C3=C(N2)C4C5=C(C=C(C=C5OC4(C3=C6C=CC(=O)C=C6)OC7C(C(C(C(O7)CO)O)O)OC8C(C(C(C(O8)CO)O)O)O)OC9C(C(C(C(O9)CO)O)O)O)O
Molecular Formula
C41H45NO20
Num Rotatable Bonds
9