ITCMDBv1
IngredientID 27511

Nervosanin

C28H38O10

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Herb: 2Ingredient: 1Links: 2
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
27511
Core Entity Id
33765
Source Entity Count
1
Preferred Name
Nervosanin
Name En
Pubchem Id
15139218
Smiles Canonical
CC(=O)OC1CC2CC3(C1C4(C(CC(C(C4C(=O)C3OC(=O)C)(C)C)O)OC(=O)C)C)C(C2=C)OC(=O)C
Molecular Formula
C28H38O10
Molecular Weight
534.6020
Inchikey
RPYGKZDOSOSDRG-GUROJWJCSA-N
Inchi
InChI=1S/C28H38O10/c1-12-17-9-18(35-13(2)29)22-27(8)20(36-14(3)30)10-19(33)26(6,7)23(27)21(34)25(38-16(5)32)28(22,11-17)24(12)37-15(4)31/h17-20,22-25,33H,1,9-11H2,2-8H3/t17-,18+,19+,20+,22+,23-,24-,25+,27+,28+/m1/s1
Isomeric Smiles
CC(=O)O[C@H]1C[C@@H]2C[C@]3([C@@H]1[C@@]4([C@H](C[C@@H](C([C@H]4C(=O)[C@@H]3OC(=O)C)(C)C)O)OC(=O)C)C)[C@@H](C2=C)OC(=O)C
Cas Id
Ob Score
Mol Logp
2.2916
Num H Donors
1
Num H Acceptors
10
Num Rotatable Bonds
4
Drug Likeness
0.3240
Polar Surface Area
Molecular Volume
Alogp

Names

Preferred names, aliases, and source labels retained in the final schema.

Name
Nervosanin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Nervosanin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Nervosanin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Nervosanin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
腺花香茶菜
Role
TCM_name
Source
TCMBank
Preferred
No
Name
XIAN HUA XIANG CHA CAI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Glandularflower Rabdosia
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
((1S,2R,4R,6S,8S,9S,10S,11S,13S,15R)-2,8,15-triacetyloxy-6-hydroxy-5,5,9-trimethyl-14-methylidene-3-oxo-11-tetracyclo(11.2.1.01,10.04,9)hexadecanyl) acetate
Role
alias
Source
HERB_v2
Preferred
No
Name
140614-24-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
140614-24-0
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL446517
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL446517
Role
alias
Source
itcmdb_public
Preferred
No
Name
[(1S,2R,4R,6S,8S,9S,10S,11S,13S,15R)-2,8,15-triacetyloxy-6-hydroxy-5,5,9-trimethyl-14-methylidene-3-oxo-11-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate
Role
alias
Source
itcmdb_public
Preferred
No

Aliases

Additional names normalized into the restored final schema.

腺花香茶菜XIAN HUA XIANG CHA CAIGlandularflower Rabdosia((1S,2R,4R,6S,8S,9S,10S,11S,13S,15R)-2,8,15-triacetyloxy-6-hydroxy-5,5,9-trimethyl-14-methylidene-3-oxo-11-tetracyclo(11.2.1.01,10.04,9)hexadecanyl) acetate140614-24-0CHEMBL446517[(1S,2R,4R,6S,8S,9S,10S,11S,13S,15R)-2,8,15-triacetyloxy-6-hydroxy-5,5,9-trimethyl-14-methylidene-3-oxo-11-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN036813
Npass
NPC86852
Tcmid
15498
Pub Chem
15139218
Tcmbank
TCMBANKIN044100
Etcm Ingredient
Nervosanin
Itcmdb Generated
ITX-INGREDIENT-BA5FF2984362

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C28H38O10/c1-12-17-9-18(35-13(2)29)22-27(8)20(36-14(3)30)10-19(33)26(6,7)23(27)21(34)25(38-16(5)32)28(22,11-17)24(12)37-15(4)31/h17-20,22-25,33H,1,9-11H2,2-8H3/t17-,18+,19+,20+,22+,23-,24-,25+,27+,28+/m1/s1
Mol Wt
534.6020000000003
Mol Log P
2.2916
In Ch Ikey
RPYGKZDOSOSDRG-GUROJWJCSA-N
Tcm Name
腺花香茶菜
Tcm Name2
XIAN HUA XIANG CHA CAI
Mol2 Path
/TCM_database/2007_3d_all/15507.mol2
Reference
4067, 4640
Num Hdonors
1
Tcm Name En
Glandularflower Rabdosia
Drug Likeness
0.324
Num Hacceptors
10
Isomeric Smiles
CC(=O)O[C@H]1C[C@@H]2C[C@]3([C@@H]1[C@@]4([C@H](C[C@@H](C([C@H]4C(=O)[C@@H]3OC(=O)C)(C)C)O)OC(=O)C)C)[C@@H](C2=C)OC(=O)C
Canonical Smiles
CC(=O)OC1CC2CC3(C1C4(C(CC(C(C4C(=O)C3OC(=O)C)(C)C)O)OC(=O)C)C)C(C2=C)OC(=O)C
Herb Alias Names
((1S,2R,4R,6S,8S,9S,10S,11S,13S,15R)-2,8,15-triacetyloxy-6-hydroxy-5,5,9-trimethyl-14-methylidene-3-oxo-11-tetracyclo(11.2.1.01,10.04,9)hexadecanyl) acetate[(1S,2R,4R,6S,8S,9S,10S,11S,13S,15R)-2,8,15-triacetyloxy-6-hydroxy-5,5,9-trimethyl-14-methylidene-3-oxo-11-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetateCHEMBL446517140614-24-0
Molecular Weight
534.250
Molecular Weight
534.6 g/mol
Molecular Formula
C28H38O10
Molecular Formula
C28H38O10
Num Rotatable Bonds
4
Fda Maximum Daily Dose (Fdamdd)
0.978
Quantitative Estimate Of Drug Likeness（Qed）
0.324