ITCMDBv1
IngredientID 30757

Protoaescigenin

C30H50O6

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Herb: 3Ingredient: 1Links: 3
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
30757
Core Entity Id
37367
Source Entity Count
1
Preferred Name
Protoaescigenin
Name En
Pubchem Id
131636595
Smiles Canonical
CC1(CC2C3=CCC4C5(CCC(C(C5CCC4(C3(CC(C2(C(C1O)O)CO)O)C)C)(C)CO)O)C)C
Molecular Formula
C30H50O6
Molecular Weight
506.7240
Inchikey
VKJLHZZPVLQJKG-JAGYOTNFSA-N
Inchi
InChI=1S/C30H50O6/c1-25(2)13-18-17-7-8-20-26(3)11-10-21(33)27(4,15-31)19(26)9-12-28(20,5)29(17,6)14-22(34)30(18,16-32)24(36)23(25)35/h7,18-24,31-36H,8-16H2,1-6H3/t18-,19+,20+,21-,22+,23-,24-,26-,27+,28+,29+,30-/m0/s1
Isomeric Smiles
C[C@]12CC[C@@H]([C@]([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(C[C@H]([C@@]5([C@H]4CC([C@H]([C@@H]5O)O)(C)C)CO)O)C)C)(C)CO)O
Cas Id
Ob Score
15.3020
Mol Logp
3.0261
Num H Donors
6
Num H Acceptors
6
Num Rotatable Bonds
2
Drug Likeness
0.3200
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
Protoaescigenin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Protoaescigenin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Protoaescigenin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Protoaescigenin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
protoaescigenin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(3R,4R,4aR,5R,6aR,6aS,6bR,8aR,9S,10S,12aR,14bS)-4a,9-bis(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-3,4,5,10-tetrol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(3R,4R,4aR,5R,6aR,6aS,6bR,8aR,9S,10S,12aR,14bS)-4a,9-bis(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-3,4,5,10-tetrol
Role
alias
Source
HERB_v2
Preferred
No
Name
20853-07-0
Role
alias
Source
HERB_v2
Preferred
No
Name
20853-07-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
5G1E3059EV
Role
alias
Source
HERB_v2
Preferred
No
Name
5G1E3059EV
Role
alias
Source
itcmdb_public
Preferred
No
Name
Olean-12-ene-3,16,21,22,23,28-hexol, (3beta,4beta,16alpha,21beta,22alpha)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Olean-12-ene-3,16,21,22,23,28-hexol, (3beta,4beta,16alpha,21beta,22alpha)-
Role
alias
Source
HERB_v2
Preferred
No
Name
Olean-12-ene-3beta,16alpha,21beta,22alpha,24,28-hexol
Role
alias
Source
itcmdb_public
Preferred
No
Name
Olean-12-ene-3beta,16alpha,21beta,22alpha,24,28-hexol
Role
alias
Source
HERB_v2
Preferred
No
Name
Protoescigenin
Role
alias
Source
HERB_v2
Preferred
No
Name
Protoescigenin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Protoescigenine
Role
alias
Source
itcmdb_public
Preferred
No
Name
Protoescigenine
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-5G1E3059EV
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-5G1E3059EV
Role
alias
Source
HERB_v2
Preferred
No

Aliases

Additional names normalized into the restored final schema.

(3R,4R,4aR,5R,6aR,6aS,6bR,8aR,9S,10S,12aR,14bS)-4a,9-bis(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-3,4,5,10-tetrol20853-07-05G1E3059EVOlean-12-ene-3,16,21,22,23,28-hexol, (3beta,4beta,16alpha,21beta,22alpha)-Olean-12-ene-3beta,16alpha,21beta,22alpha,24,28-hexolProtoescigeninProtoescigenineUNII-5G1E3059EV

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN040899
Tcmid
17950
Tcmsp
MOL010897
Sym Map
SMIT11866
Pub Chem
1316365951556030044246575612009
Tcmbank
TCMBANKIN025974
Etcm Ingredient
Protoaescigenin
Itcmdb Generated
ITX-INGREDIENT-B7C9FB310B98

Attributes

Merged source attributes and domain-specific metadata.

Type
Other ingredients
In Ch I
InChI=1S/C30H50O6/c1-25(2)13-18-17-7-8-20-26(3)11-10-21(33)27(4,15-31)19(26)9-12-28(20,5)29(17,6)14-22(34)30(18,16-32)24(36)23(25)35/h7,18-24,31-36H,8-16H2,1-6H3/t18-,19+,20+,21-,22+,23-,24-,26-,27+,28+,29+,30-/m0/s1
Mol Wt
506.7240000000003
Smiles
CC1(CC2C3=CCC4C5(CCC(C(C5CCC4(C3(CC(C2(C(C1O)O)CO)O)C)C)(C)CO)O)C)C
Mol Log P
3.026100000000003
Version
v1,v2
In Ch Ikey
VKJLHZZPVLQJKG-JAGYOTNFSA-N
Ob Score
15.30215.3024158515.302416
Suppress
0
Num Hdonors
6
Drug Likeness
0.32
Num Hacceptors
6
Isomeric Smiles
C[C@]12CC[C@@H]([C@]([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(C[C@H]([C@@]5([C@H]4CC([C@H]([C@@H]5O)O)(C)C)CO)O)C)C)(C)CO)O
Molecule Weight
506.8
Canonical Smiles
CC1(CC2C3=CCC4C5(CCC(C(C5CCC4(C3(CC(C2(C(C1O)O)CO)O)C)C)(C)CO)O)C)C
Herb Alias Names
Protoescigenin20853-07-0Protoescigenine5G1E3059EVUNII-5G1E3059EV(3R,4R,4aR,5R,6aR,6aS,6bR,8aR,9S,10S,12aR,14bS)-4a,9-bis(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-3,4,5,10-tetrolOlean-12-ene-3beta,16alpha,21beta,22alpha,24,28-hexolOlean-12-ene-3,16,21,22,23,28-hexol, (3beta,4beta,16alpha,21beta,22alpha)-Olean-12-ene-3.beta.,16.alpha.,21.beta.,22.alpha.,24,28-hexol
Molecular Weight
506.360
Molecular Weight
506.7 g/mol
Molecular Formula
C30H50O6
Molecular Formula
C30H50O6
Molecular Formula
C30H50O6
Num Rotatable Bonds
2
Fda Maximum Daily Dose (Fdamdd)
0.602
Quantitative Estimate Of Drug Likeness（Qed）
0.320