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
- 27087
- Core Entity Id
- 33295
- Source Entity Count
- 1
- Preferred Name
- Nagilactone j
- Name En
- Pubchem Id
- 23251132
- Smiles Canonical
- CC1C(C2=C3CC(=O)C4=C3NC(=C4C)C=C5C6=CCC(C(C6(C(=N5)C=C7C(=C(C(=CC1=N2)N7)C)C8CC(C8(C#N)C#N)(C#N)C#N)C)(C#N)C#N)(C#N)C#N)CCC(=O)OC
- Molecular Formula
- C46H34N12O3
- Molecular Weight
- 802.8590
- Inchikey
- UIYTVIIPERDMFV-SZGSEPSLSA-N
- Inchi
- InChI=1S/C46H34N12O3/c1-23-26(6-7-37(60)61-5)40-27-10-35(59)39-25(3)32(58-41(27)39)12-33-28-8-9-43(15-47,16-48)46(21-53,22-54)42(28,4)36(56-33)13-34-38(24(2)31(55-34)11-30(23)57-40)29-14-44(17-49,18-50)45(29,19-51)20-52/h8,11-13,23,26,29,55,58H,6-7,9-10,14H2,1-5H3/t23-,26-,29?,42?/m0/s1
- Isomeric Smiles
- C[C@H]1[C@@H](C2=C3CC(=O)C4=C3NC(=C4C)C=C5C6=CCC(C(C6(C(=N5)C=C7C(=C(C(=CC1=N2)N7)C)C8CC(C8(C#N)C#N)(C#N)C#N)C)(C#N)C#N)(C#N)C#N)CCC(=O)OC
- Cas Id
- Ob Score
- Mol Logp
- 6.8775
- Num H Donors
- 2
- Num H Acceptors
- 13
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.2550
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Nagilactone J
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Nagilactone j
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Nagilactone j
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
竹柏根
Role
TCM_name
Source
TCMBank
Preferred
No
Name
ZHU BAI GEN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Nagai Podocarpus Root
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
竹柏根ZHU BAI GENNagai Podocarpus Root
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN036283
Tcmid
15227
Pub Chem
23251132
Tcmbank
TCMBANKIN039591
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C46H34N12O3/c1-23-26(6-7-37(60)61-5)40-27-10-35(59)39-25(3)32(58-41(27)39)12-33-28-8-9-43(15-47,16-48)46(21-53,22-54)42(28,4)36(56-33)13-34-38(24(2)31(55-34)11-30(23)57-40)29-14-44(17-49,18-50)45(29,19-51)20-52/h8,11-13,23,26,29,55,58H,6-7,9-10,14H2,1-5H3/t23-,26-,29?,42?/m0/s1
Mol Wt
802.8589999999996
Mol Log P
6.877480000000008
In Ch Ikey
UIYTVIIPERDMFV-SZGSEPSLSA-N
Tcm Name
竹柏根
Tcm Name2
ZHU BAI GEN
Mol2 Path
/TCM_database/2007_3d_all/15235.mol2
Reference
2597
Num Hdonors
2
Tcm Name En
Nagai Podocarpus Root
Drug Likeness
0.255
Num Hacceptors
13
Isomeric Smiles
C[C@H]1[C@@H](C2=C3CC(=O)C4=C3NC(=C4C)C=C5C6=CCC(C(C6(C(=N5)C=C7C(=C(C(=CC1=N2)N7)C)C8CC(C8(C#N)C#N)(C#N)C#N)C)(C#N)C#N)(C#N)C#N)CCC(=O)OC
Canonical Smiles
CC1C(C2=C3CC(=O)C4=C3NC(=C4C)C=C5C6=CCC(C(C6(C(=N5)C=C7C(=C(C(=CC1=N2)N7)C)C8CC(C8(C#N)C#N)(C#N)C#N)C)(C#N)C#N)(C#N)C#N)CCC(=O)OC
Molecular Formula
C46H34N12O3
Num Rotatable Bonds
4