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
- 28566
- Core Entity Id
- 34937
- Source Entity Count
- 1
- Preferred Name
- Onoceranoxide
- Name En
- Pubchem Id
- 21672657
- Smiles Canonical
- CC1(CCCC2(C1CCC3(C2CCC4C5(CCCC(C5CCC4(O3)C)(C)C)C)C)C)C
- Molecular Formula
- C30H52O
- Molecular Weight
- 428.7450
- Inchikey
- WKJQOTFJIQYADY-QPYQYMOUSA-N
- Inchi
- InChI=1S/C30H52O/c1-25(2)15-9-17-27(5)21(25)13-19-29(7)23(27)11-12-24-28(6)18-10-16-26(3,4)22(28)14-20-30(24,8)31-29/h21-24H,9-20H2,1-8H3/t21-,22-,23+,24+,27-,28-,29+,30+/m0/s1
- Isomeric Smiles
- C[C@]12CCCC([C@@H]1CC[C@@]3([C@@H]2CC[C@@H]4[C@]5(CCCC([C@@H]5CC[C@]4(O3)C)(C)C)C)C)(C)C
- Cas Id
- Ob Score
- Mol Logp
- 8.7994
- Num H Donors
- 0
- Num H Acceptors
- 1
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.3740
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Onoceranoxide
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Onoceranoxide
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Onoceranoxide
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Onoceranoxide
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
倒卵叶伏石蕨
Role
TCM_name
Source
TCMBank
Preferred
No
Name
DAO LUAN YE FU SHI JUE
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Obovateleaf Lemmaphyllum*
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(1R,3R,6S,11S,12R,15R,16S,21S)-1,3,7,7,11,16,20,20-octamethyl-2-oxapentacyclo[13.8.0.03,12.06,11.016,21]tricosane
Role
alias
Source
HERB_v2
Preferred
No
Name
(1R,3R,6S,11S,12R,15R,16S,21S)-1,3,7,7,11,16,20,20-octamethyl-2-oxapentacyclo[13.8.0.03,12.06,11.016,21]tricosane
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:215556
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:215556
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
倒卵叶伏石蕨DAO LUAN YE FU SHI JUEObovateleaf Lemmaphyllum*(1R,3R,6S,11S,12R,15R,16S,21S)-1,3,7,7,11,16,20,20-octamethyl-2-oxapentacyclo[13.8.0.03,12.06,11.016,21]tricosaneCHEBI:215556
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN038166
Npass
NPC11043
Tcmid
16106
Pub Chem
21672657
Tcmbank
TCMBANKIN037490
Etcm Ingredient
Onoceranoxide
Itcmdb Generated
ITX-INGREDIENT-A7F94D255D17
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C30H52O/c1-25(2)15-9-17-27(5)21(25)13-19-29(7)23(27)11-12-24-28(6)18-10-16-26(3,4)22(28)14-20-30(24,8)31-29/h21-24H,9-20H2,1-8H3/t21-,22-,23+,24+,27-,28-,29+,30+/m0/s1
Mol Wt
428.7450000000002
Mol Log P
8.799400000000004
In Ch Ikey
WKJQOTFJIQYADY-QPYQYMOUSA-N
Tcm Name
倒卵叶伏石蕨
Tcm Name2
DAO LUAN YE FU SHI JUE
Mol2 Path
/TCM_database/2007_3d_all/16116.mol2
Reference
2837, 2839
Num Hdonors
0
Tcm Name En
Obovateleaf Lemmaphyllum*
Drug Likeness
0.374
Num Hacceptors
1
Isomeric Smiles
C[C@]12CCCC([C@@H]1CC[C@@]3([C@@H]2CC[C@@H]4[C@]5(CCCC([C@@H]5CC[C@]4(O3)C)(C)C)C)C)(C)C
Canonical Smiles
CC1(CCCC2(C1CCC3(C2CCC4C5(CCCC(C5CCC4(O3)C)(C)C)C)C)C)C
Herb Alias Names
(1R,3R,6S,11S,12R,15R,16S,21S)-1,3,7,7,11,16,20,20-octamethyl-2-oxapentacyclo[13.8.0.03,12.06,11.016,21]tricosane(1R,3R,6S,11S,12R,15R,16S,21S)-1,3,7,7,11,16,20,20-octamethyl-2-oxapentacyclo(13.8.0.03,12.06,11.016,21)tricosaneCHEBI:215556
Molecular Weight
428.400
Molecular Weight
428.7 g/mol
Molecular Formula
C30H52O
Molecular Formula
C30H52O
Num Rotatable Bonds
0
Fda Maximum Daily Dose (Fdamdd)
0.253
Quantitative Estimate Of Drug Likeness（Qed）
0.374