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
- 32552
- Core Entity Id
- 39373
- Source Entity Count
- 1
- Preferred Name
- Sarcovaging b
- Name En
- Pubchem Id
- 5321127
- Smiles Canonical
- [C@]1([H])(O[H])C([H])([H])[C@@](C([H])([H])[H])([C@@]([H])(C([H])([H])C([H])([H])[C@](C([H])([H])[H])([C@@]([H])([C@@]([H])(N(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])C2([H])[H])[C@]23 [H])[C@@]3([H])C([H])([H])C4([H])[H])[C@]4([H])[C@@]([H])(OC(C([H])([H])[H])=O)[C@@]1([H])N(C(=O)\C(\C([H])([H])[H])=C(\C([H])([H])[H])[H])[H]
- Molecular Formula
- C30H50N2O4
- Molecular Weight
- 502.7400
- Inchikey
- QDWARQARJPJBNM-IKUAMDJISA-N
- Inchi
- InChI=1S/C30H50N2O4/c1-9-17(2)28(35)31-26-25(34)16-30(6)23-14-15-29(5)21(18(3)32(7)8)12-13-22(29)20(23)10-11-24(30)27(26)36-19(4)33/h9,18,20-27,34H,10-16H2,1-8H3,(H,31,35)/b17-9+/t18?,20?,21?,22?,23?,24?,25?,26-,27+,29?,30?/m0/s1
- Isomeric Smiles
- C/C=C(\C)/C(=O)N[C@@H]1[C@@H](C2CCC3C4CCC(C4(CCC3C2(CC1O)C)C)C(C)N(C)C)OC(=O)C
- Cas Id
- Ob Score
- Mol Logp
- 4.5588
- Num H Donors
- 2
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 5
- Drug Likeness
- 0.4260
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Sarcovaging B
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Sarcovaging B
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Sarcovaging b
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Sarcovaging b
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
海南野山花
Role
TCM_name
Source
TCMBank
Preferred
No
Name
HAI NAN YE SHAN HUA
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Hainan Sarcococca
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
海南野山花HAI NAN YE SHAN HUAHainan Sarcococca
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN043155
Npass
NPC55516
Tcmid
25334
Pub Chem
5321127
Tcmbank
TCMBANKIN049569
Etcm Ingredient
Sarcovaging B
Itcmdb Generated
ITX-INGREDIENT-03D280DA6AEA
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C30H50N2O4/c1-9-17(2)28(35)31-26-25(34)16-30(6)23-14-15-29(5)21(18(3)32(7)8)12-13-22(29)20(23)10-11-24(30)27(26)36-19(4)33/h9,18,20-27,34H,10-16H2,1-8H3,(H,31,35)/b17-9+/t18?,20?,21?,22?,23?,24?,25?,26-,27+,29?,30?/m0/s1
Mol Wt
502.7400000000004
Smiles
[C@]1([H])(O[H])C([H])([H])[C@@](C([H])([H])[H])([C@@]([H])(C([H])([H])C([H])([H])[C@](C([H])([H])[H])([C@@]([H])([C@@]([H])(N(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])C2([H])[H])[C@]23
[H])[C@@]3([H])C([H])([H])C4([H])[H])[C@]4([H])[C@@]([H])(OC(C([H])([H])[H])=O)[C@@]1([H])N(C(=O)\C(\C([H])([H])[H])=C(\C([H])([H])[H])[H])[H]
Mol Log P
4.558800000000004
In Ch Ikey
QDWARQARJPJBNM-IKUAMDJISA-N
Tcm Name
海南野山花
Tcm Name2
HAI NAN YE SHAN HUA
Mol2 Path
/TCM_database/2003_3d_all/7522.mol2
Reference
399
Num Hdonors
2
Tcm Name En
Hainan Sarcococca
Drug Likeness
0.426
Num Hacceptors
5
Isomeric Smiles
C/C=C(\C)/C(=O)N[C@@H]1[C@@H](C2CCC3C4CCC(C4(CCC3C2(CC1O)C)C)C(C)N(C)C)OC(=O)C
Canonical Smiles
CC=C(C)C(=O)NC1C(CC2(C(C1OC(=O)C)CCC3C2CCC4(C3CCC4C(C)N(C)C)C)C)O
Molecular Weight
502.380
Molecular Formula
C30H50N2O4
Molecular Formula
C30H50N2O4
Molecular Formula
C30H50N2O4
Num Rotatable Bonds
5
Fda Maximum Daily Dose (Fdamdd)
0.040
Quantitative Estimate Of Drug Likeness（Qed）
0.426