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
- 33294
- Core Entity Id
- 40199
- Source Entity Count
- 1
- Preferred Name
- Sibiricinone e
- Name En
- Pubchem Id
- 21578059
- Smiles Canonical
- CC1C(=O)C(C2C(CCCC2(C13CCC4(O3)CC(OC4)OC)C)(C)C)O
- Molecular Formula
- C21H34O5
- Molecular Weight
- 366.4980
- Inchikey
- NZPBUNQOXRUEEE-JQYWCJBQSA-N
- Inchi
- InChI=1S/C21H34O5/c1-13-15(22)16(23)17-18(2,3)7-6-8-19(17,4)21(13)10-9-20(26-21)11-14(24-5)25-12-20/h13-14,16-17,23H,6-12H2,1-5H3/t13-,14+,16-,17+,19+,20+,21-/m1/s1
- Isomeric Smiles
- C[C@@H]1C(=O)[C@H]([C@@H]2[C@@]([C@@]13CC[C@]4(O3)C[C@H](OC4)OC)(CCCC2(C)C)C)O
- Cas Id
- Ob Score
- Mol Logp
- 3.0795
- Num H Donors
- 1
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.7730
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Sibiricinone E
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Sibiricinone E
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Sibiricinone e
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Sibiricinone e
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
细叶益母草
Role
TCM_name
Source
TCMBank
Preferred
No
Name
XI YE YI MU CAO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Siberian Motherwort
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Sibiricinone D
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Sibiricinone d
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
sibiricinone d
Role
preferred
Source
TCMBank
Preferred
Yes
Name
15-Epi-sibiricinone D
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
15-epi-sibiricinone d
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
15-Epi-sibiricinone E
Role
preferred
Source
TCMBank
Preferred
Yes
Name
15-epi-sibiricinone e
Role
preferred
Source
itcmdb_public
Preferred
Yes
Aliases
Additional names normalized into the restored final schema.
细叶益母草XI YE YI MU CAOSiberian MotherwortSibiricinone D15-Epi-sibiricinone D15-Epi-sibiricinone E
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN043967HBIN043966HBIN001677HBIN001678
Npass
NPC185700NPC92630NPC268729NPC45741
Tcmid
198471984670197020
Pub Chem
21578059157267541572675321578060
Tcmbank
TCMBANKIN046443TCMBANKIN040851TCMBANKIN037177TCMBANKIN041882
Etcm Ingredient
Sibiricinone ESibiricinone D15-Epi-sibiricinone D15-Epi-sibiricinone E
Itcmdb Generated
ITX-INGREDIENT-083280D1D0AFITX-INGREDIENT-13D62115006BITX-INGREDIENT-5F5E0981890BITX-INGREDIENT-959D109478F4
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C21H34O5/c1-13-15(22)16(23)17-18(2,3)7-6-8-19(17,4)21(13)10-9-20(26-21)11-14(24-5)25-12-20/h13-14,16-17,23H,6-12H2,1-5H3/t13-,14+,16-,17+,19+,20+,21-/m1/s1
Mol Wt
366.4980000000002
Smiles
CC1C(=O)C(C2C(CCCC2(C13CCC4(O3)CC(OC4)OC)C)(C)C)O
Mol Log P
3.079500000000002
In Ch Ikey
NZPBUNQOXRUEEE-JQYWCJBQSA-N
Tcm Name
细叶益母草
Tcm Name2
XI YE YI MU CAO
Mol2 Path
/TCM_database/2007_3d_all/19862.mol2
Reference
4744
Num Hdonors
1
Tcm Name En
Siberian Motherwort
Drug Likeness
0.773
Num Hacceptors
5
Isomeric Smiles
C[C@@H]1C(=O)[C@H]([C@@H]2[C@@]([C@@]13CC[C@]4(O3)C[C@H](OC4)OC)(CCCC2(C)C)C)O
Canonical Smiles
CC1C(=O)C(C2C(CCCC2(C13CCC4(O3)CC(OC4)OC)C)(C)C)O
Molecular Weight
366.240
Molecular Weight
366.5 g/mol
Molecular Formula
C21H34O5
Molecular Formula
C21H34O5
Molecular Formula
C21H34O5
Num Rotatable Bonds
1
Fda Maximum Daily Dose (Fdamdd)
0.112
Quantitative Estimate Of Drug Likeness（Qed）
0.773