Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 2Ingredient: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 27562
- Core Entity Id
- 33820
- Source Entity Count
- 1
- Preferred Name
- Nicaustrine
- Name En
- Pubchem Id
- 5320135
- Smiles Canonical
- CC1=C2C(C(C3(CCC(C4(C3C(C(C2(C)C)CC1OC(=O)C)OC(=O)C)CO4)OC(=O)CC(C5=CC=CC=C5)N(C)C)C)OC(=O)C6=CN=CC=C6)OC(=O)C
- Molecular Formula
- C43H54N2O11
- Molecular Weight
- 774.9080
- Inchikey
- WECXFEYIUJGNQW-MIDOKUHBSA-N
- Inchi
- InChI=1S/C43H54N2O11/c1-24-32(52-25(2)46)20-30-36(53-26(3)47)38-42(7,39(56-40(50)29-16-13-19-44-22-29)37(54-27(4)48)35(24)41(30,5)6)18-17-33(43(38)23-51-43)55-34(49)21-31(45(8)9)28-14-11-10-12-15-28/h10-16,19,22,30-33,36-39H,17-18,20-21,23H2,1-9H3/t30-,31+,32-,33-,36+,37+,38-,39-,42+,43-/m0/s1
- Isomeric Smiles
- CC1=C2[C@H]([C@@H]([C@@]3(CC[C@@H]([C@]4([C@H]3[C@@H]([C@@H](C2(C)C)C[C@@H]1OC(=O)C)OC(=O)C)CO4)OC(=O)C[C@H](C5=CC=CC=C5)N(C)C)C)OC(=O)C6=CN=CC=C6)OC(=O)C
- Cas Id
- Ob Score
- Mol Logp
- 5.5684
- Num H Donors
- 0
- Num H Acceptors
- 13
- Num Rotatable Bonds
- 10
- Drug Likeness
- 0.1280
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Nicaustrine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Nicaustrine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Nicaustrine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
nicaustrine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
澳大利亚红豆杉
Role
TCM_name
Source
TCMBank
Preferred
No
Name
AO DA LI YA HONG DOU SHAN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Australia Yew
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
澳大利亚红豆杉AO DA LI YA HONG DOU SHANAustralia Yew
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN036900
Npass
NPC268109
Tcmid
15514
Pub Chem
5320135
Tcmbank
TCMBANKIN030269TCMBANKIN052083
Etcm Ingredient
Nicaustrine
Itcmdb Generated
ITX-INGREDIENT-6588858B26BCITX-INGREDIENT-30515D32EF9A
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C43H54N2O11/c1-24-32(52-25(2)46)20-30-36(53-26(3)47)38-42(7,39(56-40(50)29-16-13-19-44-22-29)37(54-27(4)48)35(24)41(30,5)6)18-17-33(43(38)23-51-43)55-34(49)21-31(45(8)9)28-14-11-10-12-15-28/h10-16,19,22,30-33,36-39H,17-18,20-21,23H2,1-9H3/t30-,31+,32-,33-,36+,37+,38-,39-,42+,43-/m0/s1
Mol Wt
774.9080000000002
Smiles
CC1=C2C(C(C3(CCC(C4(C3C(C(C2(C)C)CC1OC(=O)C)OC(=O)C)CO4)OC(=O)CC(C5=CC=CC=C5)N(C)C)C)OC(=O)C6=CN=CC=C6)OC(=O)C
Mol Log P
5.568400000000007
In Ch Ikey
WECXFEYIUJGNQW-MIDOKUHBSA-N
Tcm Name
澳大利亚红豆杉
Tcm Name2
AO DA LI YA HONG DOU SHAN
Mol2 Path
/TCM_database/2003_3d_all/6266.mol2
Reference
662
Num Hdonors
0
Tcm Name En
Australia Yew
Drug Likeness
0.128
Num Hacceptors
13
Isomeric Smiles
CC1=C2[C@H]([C@@H]([C@@]3(CC[C@@H]([C@]4([C@H]3[C@@H]([C@@H](C2(C)C)C[C@@H]1OC(=O)C)OC(=O)C)CO4)OC(=O)C[C@H](C5=CC=CC=C5)N(C)C)C)OC(=O)C6=CN=CC=C6)OC(=O)C
Canonical Smiles
CC1=C2C(C(C3(CCC(C4(C3C(C(C2(C)C)CC1OC(=O)C)OC(=O)C)CO4)OC(=O)CC(C5=CC=CC=C5)N(C)C)C)OC(=O)C6=CN=CC=C6)OC(=O)C
Molecular Weight
774.370
Molecular Formula
C43H54N2O11
Molecular Formula
C43H54N2O11
Molecular Formula
C43H54N2O11
Num Rotatable Bonds
10
Fda Maximum Daily Dose (Fdamdd)
0.924
Quantitative Estimate Of Drug Likeness（Qed）
0.128